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

C13H18N2O4S — CID 62674240

IUPAC3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
SMILESCC(=O)NC(CC(=O)NCC(C)C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-8(13(18)19)7-14-12(17)6-10(15-9(2)16)11-4-3-5-20-11/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyNBSNTVLQBWZPIW-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.15
Rot. Bonds7

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

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid (PubChem CID 62674240) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
PubChem CID62674240
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
SMILESCC(=O)NC(CC(=O)NCC(C)C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-8(13(18)19)7-14-12(17)6-10(15-9(2)16)11-4-3-5-20-11/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyNBSNTVLQBWZPIW-UHFFFAOYSA-N
XLogP1.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-acetamido-N-(2,3-dihydroxypropyl)-3-thiophen-2-ylpropanamide
CID 66174989
(3S)-3-acetamido-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 29418275
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
CID 107833913
3-acetamido-N-(2-methylprop-2-enyl)-3-thiophen-2-ylpropanamide
CID 114618717
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
CID 81085010
3-acetamido-N-(4-hydroxypentyl)-3-thiophen-2-ylpropanamide
CID 107300399
1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449898

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid (CID 62674240) is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid is CC(=O)NC(CC(=O)NCC(C)C(=O)O)c1cccs1.
What is the InChIKey of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid?
The InChIKey is NBSNTVLQBWZPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(13(18)19)7-14-12(17)6-10(15-9(2)16)11-4-3-5-20-11/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid?
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62674240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).