4-[(1S)-1-amino-2-cyanoethyl]benzoic acid

C10H10N2O2 — CID 130706454

IUPAC4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
SMILESN#CC[C@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10N2O2/c11-6-5-9(12)7-1-3-8(4-2-7)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
InChIKeyBEVSMKBOGNSKCJ-VIFPVBQESA-N
MW190.20 g/mol
LogP1.30
Rot. Bonds3

About 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid

4-[(1S)-1-amino-2-cyanoethyl]benzoic acid (PubChem CID 130706454) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
PubChem CID130706454
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
SMILESN#CC[C@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10N2O2/c11-6-5-9(12)7-1-3-8(4-2-7)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
InChIKeyBEVSMKBOGNSKCJ-VIFPVBQESA-N
XLogP1.30
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1R)-1-amino-2-cyanoethyl]pyridine-3-carboxylic acid
CID 55276539
N-[4-[(1S)-1-amino-2-cyanoethyl]phenyl]acetamide;hydrochloride
CID 171259999
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171217673
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
CID 171198139
4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoic acid;hydrochloride
CID 171198138
4-[(1R)-1-amino-2-cyanoethyl]pyridine-2-carboxylic acid
CID 130614729
5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid
CID 55269530
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid (CID 130706454) is 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid is N#CC[C@H](N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid?
The InChIKey is BEVSMKBOGNSKCJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10N2O2/c11-6-5-9(12)7-1-3-8(4-2-7)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid?
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-cyanoethyl]benzoic acid is sourced from PubChem (CID 130706454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).