(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid

C13H19N3O4S — CID 107826866

IUPAC(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(C(C)NC(=O)N[C@H](CC(N)=O)C(=O)O)c(C)s1
InChIInChI=1S/C13H19N3O4S/c1-6-4-9(8(3)21-6)7(2)15-13(20)16-10(12(18)19)5-11(14)17/h4,7,10H,5H2,1-3H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,10-/m1/s1
InChIKeyUULWTXOCGBLAPU-OMNKOJBGSA-N
MW313.38 g/mol
LogP1.05
Rot. Bonds6

About (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107826866) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107826866
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(C(C)NC(=O)N[C@H](CC(N)=O)C(=O)O)c(C)s1
InChIInChI=1S/C13H19N3O4S/c1-6-4-9(8(3)21-6)7(2)15-13(20)16-10(12(18)19)5-11(14)17/h4,7,10H,5H2,1-3H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,10-/m1/s1
InChIKeyUULWTXOCGBLAPU-OMNKOJBGSA-N
XLogP1.05
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107566505
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107826865
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826890
(2S)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718664
(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107828031
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]ethyl]-2-methylpropanamide
CID 86931458
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 107826866) is (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid is Cc1cc(C(C)NC(=O)N[C@H](CC(N)=O)C(=O)O)c(C)s1.
What is the InChIKey of (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is UULWTXOCGBLAPU-OMNKOJBGSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-6-4-9(8(3)21-6)7(2)15-13(20)16-10(12(18)19)5-11(14)17/h4,7,10H,5H2,1-3H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107826866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).