5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid

C9H8ClNO4 — CID 66512999

IUPAC5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
SMILESN[C@H](C(=O)O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H8ClNO4/c10-6-2-1-4(7(11)9(14)15)3-5(6)8(12)13/h1-3,7H,11H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyNLUQHQSQOHDYKH-ZETCQYMHSA-N
MW229.62 g/mol
LogP1.12
Rot. Bonds3

About 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid

5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid (PubChem CID 66512999) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
PubChem CID66512999
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
SMILESN[C@H](C(=O)O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H8ClNO4/c10-6-2-1-4(7(11)9(14)15)3-5(6)8(12)13/h1-3,7H,11H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyNLUQHQSQOHDYKH-ZETCQYMHSA-N
XLogP1.12
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid
CID 67116768
5-(1-aminoethyl)-2-chlorobenzoic acid
CID 55271591
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
CID 77128938
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
2-amino-2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid
CID 82478288
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
2-amino-2-[3-chloro-4-(methoxymethyl)phenyl]acetic acid
CID 83893924
2-amino-2-(3,4-difluorophenyl)acetic acid;hydrochloride
CID 24730258
(2S)-2-amino-2-(5-amino-2-chlorophenyl)acetic acid
CID 66510542

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid (CID 66512999) is 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid is N[C@H](C(=O)O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid?
The InChIKey is NLUQHQSQOHDYKH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8ClNO4/c10-6-2-1-4(7(11)9(14)15)3-5(6)8(12)13/h1-3,7H,11H2,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid?
5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid has a molecular weight of 229.62 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid is sourced from PubChem (CID 66512999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).