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

C9H9NO5 — CID 66512316

IUPAC3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
SMILESN[C@H](C(=O)O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C9H9NO5/c10-7(9(14)15)5-3-4(8(12)13)1-2-6(5)11/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyUTONSYSARMMYSM-ZETCQYMHSA-N
MW211.17 g/mol
LogP0.17
Rot. Bonds3

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

3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid (PubChem CID 66512316) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
PubChem CID66512316
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
SMILESN[C@H](C(=O)O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C9H9NO5/c10-7(9(14)15)5-3-4(8(12)13)1-2-6(5)11/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyUTONSYSARMMYSM-ZETCQYMHSA-N
XLogP0.17
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
2-amino-2-[5-(difluoromethyl)-2-hydroxyphenyl]acetic acid
CID 84682427
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-hydroxybenzoic acid
CID 171868523
3-amino-4-hydroxybenzoic acid
CID 161134080
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
4-[amino(carboxy)methyl]-3-methoxybenzoic acid
CID 54421140
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 66513089
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid (CID 66512316) is 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid is N[C@H](C(=O)O)c1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid?
The InChIKey is UTONSYSARMMYSM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9NO5/c10-7(9(14)15)5-3-4(8(12)13)1-2-6(5)11/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid?
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid has a molecular weight of 211.17 g/mol, XLogP of 0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 66512316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).