(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid

C13H19N3O4S — CID 107826912

IUPAC(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
SMILESCCCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccs1
InChIInChI=1S/C13H19N3O4S/c1-2-4-8(10-5-3-6-21-10)15-13(20)16-9(12(18)19)7-11(14)17/h3,5-6,8-9H,2,4,7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8?,9-/m1/s1
InChIKeyPTTFOKUPAGGNMI-YGPZHTELSA-N
MW313.38 g/mol
LogP1.22
Rot. Bonds8

About (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid

(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid (PubChem CID 107826912) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
PubChem CID107826912
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
SMILESCCCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccs1
InChIInChI=1S/C13H19N3O4S/c1-2-4-8(10-5-3-6-21-10)15-13(20)16-9(12(18)19)7-11(14)17/h3,5-6,8-9H,2,4,7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8?,9-/m1/s1
InChIKeyPTTFOKUPAGGNMI-YGPZHTELSA-N
XLogP1.22
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic 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)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 63719214
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826898
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826899
3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 81069049
(2R)-4-amino-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-oxobutanoic acid
CID 114005146
3-amino-3-sulfanylidene-N-(1-thiophen-2-ylbutyl)propanamide
CID 55134581
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid
CID 76905683
(2R)-2-amino-3-phenyl-N-(1-thiophen-2-ylbutyl)propanamide
CID 78984626
(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid
CID 120615623
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylbutyl)propanamide
CID 79203080

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid (CID 107826912) is (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid is CCCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccs1.
What is the InChIKey of (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
The InChIKey is PTTFOKUPAGGNMI-YGPZHTELSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-4-8(10-5-3-6-21-10)15-13(20)16-9(12(18)19)7-11(14)17/h3,5-6,8-9H,2,4,7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t8?,9-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107826912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).