4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid

C10H11NO3 — CID 130614743

IUPAC4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
SMILESC=C[C@H](N)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H11NO3/c1-2-8(11)7-4-3-6(10(13)14)5-9(7)12/h2-5,8,12H,1,11H2,(H,13,14)/t8-/m0/s1
InChIKeyVKUJRNCOHZFSRG-QMMMGPOBSA-N
MW193.20 g/mol
LogP1.28
Rot. Bonds3

About 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid

4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid (PubChem CID 130614743) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
PubChem CID130614743
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
SMILESC=C[C@H](N)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H11NO3/c1-2-8(11)7-4-3-6(10(13)14)5-9(7)12/h2-5,8,12H,1,11H2,(H,13,14)/t8-/m0/s1
InChIKeyVKUJRNCOHZFSRG-QMMMGPOBSA-N
XLogP1.28
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55295675
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
CID 55274508
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
CID 66511169
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
CID 171198125
4-(dimethoxymethyl)-3-hydroxybenzoic acid
CID 174492411
3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276123
2-[(1R)-1-aminoprop-2-enyl]-5-phenylmethoxyphenol
CID 171214455
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
3-(1-aminoprop-2-enyl)-2-hydroxybenzoic acid
CID 70184643
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid (CID 130614743) is 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid is C=C[C@H](N)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid?
The InChIKey is VKUJRNCOHZFSRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO3/c1-2-8(11)7-4-3-6(10(13)14)5-9(7)12/h2-5,8,12H,1,11H2,(H,13,14)/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid?
4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid has a molecular weight of 193.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 130614743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).