3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid

C15H20N2O4 — CID 63952709

IUPAC3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)CCC1CCCCO1
InChIInChI=1S/C15H20N2O4/c16-12-9-10(15(19)20)4-6-13(12)17-14(18)7-5-11-3-1-2-8-21-11/h4,6,9,11H,1-3,5,7-8,16H2,(H,17,18)(H,19,20)
InChIKeyPAZVRRZACLAXBN-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.25
Rot. Bonds5

About 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid

3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid (PubChem CID 63952709) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
PubChem CID63952709
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)CCC1CCCCO1
InChIInChI=1S/C15H20N2O4/c16-12-9-10(15(19)20)4-6-13(12)17-14(18)7-5-11-3-1-2-8-21-11/h4,6,9,11H,1-3,5,7-8,16H2,(H,17,18)(H,19,20)
InChIKeyPAZVRRZACLAXBN-UHFFFAOYSA-N
XLogP2.25
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic 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-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 65157363
N-(2-amino-5-chlorophenyl)-3-(oxan-2-yl)propanamide
CID 63951699
4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 107264659
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide
CID 63953505
N-(4-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63951302
N-(5-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide;hydrochloride
CID 120568872
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952
N-(5-amino-2-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 63950896
5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 63111350
N-(5-amino-2-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 65157307
N-(5-bromo-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63940200

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid (CID 63952709) is 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)CCC1CCCCO1.
What is the InChIKey of 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid?
The InChIKey is PAZVRRZACLAXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-12-9-10(15(19)20)4-6-13(12)17-14(18)7-5-11-3-1-2-8-21-11/h4,6,9,11H,1-3,5,7-8,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid?
3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 63952709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).