3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid

C10H11NO4 — CID 66510614

IUPAC3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1[C@H](N)C(=O)O
InChIInChI=1S/C10H11NO4/c1-5-2-3-6(9(12)13)4-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyJOIANRBQCLFYHA-QMMMGPOBSA-N
MW209.20 g/mol
LogP0.78
Rot. Bonds3

About 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid

3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid (PubChem CID 66510614) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
PubChem CID66510614
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1[C@H](N)C(=O)O
InChIInChI=1S/C10H11NO4/c1-5-2-3-6(9(12)13)4-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyJOIANRBQCLFYHA-QMMMGPOBSA-N
XLogP0.78
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-[amino(carboxy)methyl]-3-methoxybenzoic acid
CID 54421140
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
CID 55274508
3-(1-hydroxyethyl)-4-methylbenzoic acid
CID 83387982
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid
CID 134384719
3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
CID 130730196
sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide
CID 161106922
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid (CID 66510614) is 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1[C@H](N)C(=O)O.
What is the InChIKey of 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid?
The InChIKey is JOIANRBQCLFYHA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5-2-3-6(9(12)13)4-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid?
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 66510614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).