4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid

C13H18N2O5 — CID 171883510

IUPAC4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H18N2O5/c1-7(16)15-5-4-11(17)12(18)9-3-2-8(13(19)20)6-10(9)14/h2-3,6,11-12,17-18H,4-5,14H2,1H3,(H,15,16)(H,19,20)
InChIKeyPJGZVRBUSRBDKO-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.11
Rot. Bonds6

About 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid

4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid (PubChem CID 171883510) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid.

Molecular Properties

Compound Name4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
PubChem CID171883510
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H18N2O5/c1-7(16)15-5-4-11(17)12(18)9-3-2-8(13(19)20)6-10(9)14/h2-3,6,11-12,17-18H,4-5,14H2,1H3,(H,15,16)(H,19,20)
InChIKeyPJGZVRBUSRBDKO-UHFFFAOYSA-N
XLogP-0.11
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
N-[4-(2-amino-4-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883166
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
N-[4-(2-amino-5-propan-2-ylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883466
N-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882686
N-[4-(2-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882497
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid?
The IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid (CID 171883510) is 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid.
What is the SMILES notation for 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid?
The canonical SMILES for 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid is CC(=O)NCCC(O)C(O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid?
The InChIKey is PJGZVRBUSRBDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(16)15-5-4-11(17)12(18)9-3-2-8(13(19)20)6-10(9)14/h2-3,6,11-12,17-18H,4-5,14H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid?
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.11, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid is sourced from PubChem (CID 171883510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).