3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid

C14H14N2O3S — CID 61213668

IUPAC3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESNc1ccccc1C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C14H14N2O3S/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8,15H2,(H,16,19)(H,17,18)
InChIKeyPPCDQAHBEVFGJP-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.28
Rot. Bonds5

About 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 61213668) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID61213668
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESNc1ccccc1C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C14H14N2O3S/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8,15H2,(H,16,19)(H,17,18)
InChIKeyPPCDQAHBEVFGJP-UHFFFAOYSA-N
XLogP2.28
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.28
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-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
2-amino-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81407916
3-[(3-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 43712134
3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 75513256
3-(1H-indole-7-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 75512233
3-(2,3-dihydro-1H-indene-4-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 167960254
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 62794621

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 61213668) is 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid is Nc1ccccc1C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is PPCDQAHBEVFGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 61213668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).