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57105-39-2 molecular structure
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(2S)-2-[2-(1H-indol-3-yl)acetamido]propanoic acid

ChemBase ID: 151432
Molecular Formular: C13H14N2O3
Molecular Mass: 246.26186
Monoisotopic Mass: 246.10044232
SMILES and InChIs

SMILES:
C[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2
Canonical SMILES:
O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)C
InChI:
InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKey:
FBDCJLXTUCMFLF-QMMMGPOBSA-N

Cite this record

CBID:151432 http://www.chembase.cn/molecule-151432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[2-(1H-indol-3-yl)acetamido]propanoic acid
IUPAC Traditional name
(2S)-2-[2-(1H-indol-3-yl)acetamido]propanoic acid
Synonyms
IAA-L-Ala
Indole-3-acetyl-L-alanine
N-(3-Indolylacetyl)-L-alanine
吲哚-3-乙酰基-L-丙氨酸
N-(3-吲哚乙酰基)-L-丙氨酸
CAS Number
57105-39-2
MDL Number
MFCD00050395
PubChem SID
162245585
24861360
PubChem CID
644225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
345911 external link Add to cart Please log in.
Data Source Data ID
PubChem 644225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.053593  H Acceptors
H Donor LogD (pH = 5.5) -0.28486353 
LogD (pH = 7.4) -1.9542909  Log P 1.1732371 
Molar Refractivity 65.7495 cm3 Polarizability 26.451666 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-140 °C(lit.) expand Show data source
Optical Rotation
[α]24/D -21°, c = 1 in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H14N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345911 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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