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283160-17-8 molecular structure
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(3S)-5-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

ChemBase ID: 156654
Molecular Formular: C21H22N2O5
Molecular Mass: 382.40978
Monoisotopic Mass: 382.15287181
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CCC(=O)N)CC(=O)O
Canonical SMILES:
OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)N
InChI:
InChI=1S/C21H22N2O5/c22-19(24)10-9-13(11-20(25)26)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H2,22,24)(H,23,27)(H,25,26)/t13-/m0/s1
InChIKey:
GMXKYUGMPJITQT-ZDUSSCGKSA-N

Cite this record

CBID:156654 http://www.chembase.cn/molecule-156654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-5-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
IUPAC Traditional name
(3S)-5-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
Synonyms
(S)-3-(Fmoc-amino)adipic acid 6-amide
Nβ-Fmoc-L-β-homoglutamine
Fmoc-β-Homogln-OH
(S)-3-(Fmoc-氨基)己二酸 6-酰胺
Nβ-Fmoc-L-β-高谷氨酰胺
CAS Number
283160-17-8
MDL Number
MFCD01862847
Beilstein Number
9438691
PubChem SID
24845534
162250791
PubChem CID
7010013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
03666 external link Add to cart Please log in.
Data Source Data ID
PubChem 7010013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.178885  H Acceptors
H Donor LogD (pH = 5.5) 0.63135284 
LogD (pH = 7.4) -1.0776683  Log P 1.9700472 
Molar Refractivity 101.814 cm3 Polarizability 40.733788 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H22N2O5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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