Home > Compound List > Compound details
701907-44-0 molecular structure
click picture or here to close

(3S)-3-amino-3-(3-methylphenyl)propanoic acid

ChemBase ID: 812807
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(ccc1)C)N)O
Canonical SMILES:
OC(=O)C[C@@H](c1cccc(c1)C)N
InChI:
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey:
HMLYKNGYKKJNLC-VIFPVBQESA-N

Cite this record

CBID:812807 http://www.chembase.cn/molecule-812807.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(3-methylphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(3-methylphenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(3-METHYL-PHENYL)-PROPIONIC ACID
CAS Number
701907-44-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33493 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33493 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.145562  H Acceptors
H Donor LogD (pH = 5.5) -0.8906579 
LogD (pH = 7.4) -0.8766029  Log P -0.8761195 
Molar Refractivity 50.0268 cm3 Polarizability 19.64838 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle