2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid

C13H18N2O5S — CID 81085010

IUPAC2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CC(NC(C)=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(16)14-9(11-4-3-5-21-11)6-12(17)15-10(7-20-2)13(18)19/h3-5,9-10H,6-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyFQAXVNUUEAAYAY-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.53
Rot. Bonds8

About 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid

2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid (PubChem CID 81085010) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
PubChem CID81085010
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CC(NC(C)=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(16)14-9(11-4-3-5-21-11)6-12(17)15-10(7-20-2)13(18)19/h3-5,9-10H,6-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyFQAXVNUUEAAYAY-UHFFFAOYSA-N
XLogP0.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic 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

(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
CID 62674240
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
(3R)-3-acetamido-3-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 26127796
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
CID 107833913
3-acetamido-N-cyano-3-thiophen-2-ylpropanamide
CID 79193756
3-acetamido-N-(2-methylprop-2-enyl)-3-thiophen-2-ylpropanamide
CID 114618717
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
CID 43409775

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid (CID 81085010) is 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)CC(NC(C)=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid?
The InChIKey is FQAXVNUUEAAYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(16)14-9(11-4-3-5-21-11)6-12(17)15-10(7-20-2)13(18)19/h3-5,9-10H,6-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid?
2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81085010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).