(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid

C13H18N2O5S — CID 107833913

IUPAC(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
SMILESCC(=O)NC(CC(=O)NCC[C@H](O)C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O5S/c1-8(16)15-9(11-3-2-6-21-11)7-12(18)14-5-4-10(17)13(19)20/h2-3,6,9-10,17H,4-5,7H2,1H3,(H,14,18)(H,15,16)(H,19,20)/t9?,10-/m0/s1
InChIKeySKYJXXKRSLMRFK-AXDSSHIGSA-N
MW314.36 g/mol
LogP0.27
Rot. Bonds8

About (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107833913) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
PubChem CID107833913
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
SMILESCC(=O)NC(CC(=O)NCC[C@H](O)C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O5S/c1-8(16)15-9(11-3-2-6-21-11)7-12(18)14-5-4-10(17)13(19)20/h2-3,6,9-10,17H,4-5,7H2,1H3,(H,14,18)(H,15,16)(H,19,20)/t9?,10-/m0/s1
InChIKeySKYJXXKRSLMRFK-AXDSSHIGSA-N
XLogP0.27
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
3-acetamido-N-(4-hydroxypentyl)-3-thiophen-2-ylpropanamide
CID 107300399
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
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-(6-hydroxyhexyl)-3-thiophen-2-ylpropanamide
CID 103919297
3-acetamido-N-(2,3-dihydroxypropyl)-3-thiophen-2-ylpropanamide
CID 66174989
3-acetamido-N-(2-methylprop-2-enyl)-3-thiophen-2-ylpropanamide
CID 114618717
(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449898
(3S)-3-acetamido-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 29418275

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid (CID 107833913) is (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid is CC(=O)NC(CC(=O)NCC[C@H](O)C(=O)O)c1cccs1.
What is the InChIKey of (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is SKYJXXKRSLMRFK-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(16)15-9(11-3-2-6-21-11)7-12(18)14-5-4-10(17)13(19)20/h2-3,6,9-10,17H,4-5,7H2,1H3,(H,14,18)(H,15,16)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107833913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).