(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid

C13H19N3O4S — CID 107828031

IUPAC(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O)s1
InChIInChI=1S/C13H19N3O4S/c1-7(5-9-4-3-8(2)21-9)15-13(20)16-10(12(18)19)6-11(14)17/h3-4,7,10H,5-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,10-/m1/s1
InChIKeyMPHXIOUWBRNAEW-OMNKOJBGSA-N
MW313.38 g/mol
LogP0.62
Rot. Bonds7

About (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107828031) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107828031
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O)s1
InChIInChI=1S/C13H19N3O4S/c1-7(5-9-4-3-8(2)21-9)15-13(20)16-10(12(18)19)6-11(14)17/h3-4,7,10H,5-6H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t7?,10-/m1/s1
InChIKeyMPHXIOUWBRNAEW-OMNKOJBGSA-N
XLogP0.62
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 103928081
4-amino-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 61471638
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840169
2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840168
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79813438
(2S)-2-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]propanamide;hydrochloride
CID 119330928
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826866
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 97320817

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid (CID 107828031) is (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid is Cc1ccc(CC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O)s1.
What is the InChIKey of (2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is MPHXIOUWBRNAEW-OMNKOJBGSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7(5-9-4-3-8(2)21-9)15-13(20)16-10(12(18)19)6-11(14)17/h3-4,7,10H,5-6H2,1-2H3,(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-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.62, 7 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-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107828031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).