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

C14H18N2O4 — CID 65157363

IUPAC3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C14H18N2O4/c15-11-8-9(14(18)19)3-5-12(11)16-13(17)6-4-10-2-1-7-20-10/h3,5,8,10H,1-2,4,6-7,15H2,(H,16,17)(H,18,19)
InChIKeyXNSGMFOMCXAJJA-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.86
Rot. Bonds5

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

3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid (PubChem CID 65157363) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
PubChem CID65157363
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C14H18N2O4/c15-11-8-9(14(18)19)3-5-12(11)16-13(17)6-4-10-2-1-7-20-10/h3,5,8,10H,1-2,4,6-7,15H2,(H,16,17)(H,18,19)
InChIKeyXNSGMFOMCXAJJA-UHFFFAOYSA-N
XLogP1.86
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 63952709
4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 107264659
N-(2-amino-5-chlorophenyl)-3-(oxan-2-yl)propanamide
CID 63951699
N-(6-amino-1,3-benzodioxol-5-yl)-3-(oxan-2-yl)propanamide
CID 63953505
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
N-(4-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63951302
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-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide;hydrochloride
CID 120568872
N-(4-amino-2-methoxyphenyl)-3-(oxolan-2-yl)propanamide
CID 65152231
N-(2-bromo-4-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 81027186
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid (CID 65157363) is 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)CCC1CCCO1.
What is the InChIKey of 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The InChIKey is XNSGMFOMCXAJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-11-8-9(14(18)19)3-5-12(11)16-13(17)6-4-10-2-1-7-20-10/h3,5,8,10H,1-2,4,6-7,15H2,(H,16,17)(H,18,19).
What are the key properties of 3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.86, 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-(oxolan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 65157363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).