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

C12H17N3O4S — CID 107826898

IUPAC(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccs1
InChIInChI=1S/C12H17N3O4S/c1-2-7(9-4-3-5-20-9)14-12(19)15-8(11(17)18)6-10(13)16/h3-5,7-8H,2,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t7?,8-/m1/s1
InChIKeyCNBKXPLSEROJJT-BRFYHDHCSA-N
MW299.35 g/mol
LogP0.83
Rot. Bonds7

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

(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid (PubChem CID 107826898) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
PubChem CID107826898
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccs1
InChIInChI=1S/C12H17N3O4S/c1-2-7(9-4-3-5-20-9)14-12(19)15-8(11(17)18)6-10(13)16/h3-5,7-8H,2,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t7?,8-/m1/s1
InChIKeyCNBKXPLSEROJJT-BRFYHDHCSA-N
XLogP0.83
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-ylbutylcarbamoylamino)butanoic acid
CID 107826912
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826899
(2R)-4-amino-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-oxobutanoic acid
CID 114005146
2,2-dimethyl-3-(1-thiophen-2-ylpropylcarbamoylamino)propanoic acid
CID 113308183
3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid
CID 62963797
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
1-[(1-hydroxycyclopentyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 111104096
2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 65299793
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
1-(1-hydroxy-4-methylpentan-2-yl)-3-(1-thiophen-2-ylpropyl)urea
CID 75383509
1-[(2R)-1-hydroxy-4-methylpentan-2-yl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
CID 97233716

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid (CID 107826898) is (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid is CCC(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-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is CNBKXPLSEROJJT-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-7(9-4-3-5-20-9)14-12(19)15-8(11(17)18)6-10(13)16/h3-5,7-8H,2,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t7?,8-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.83, 7 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-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107826898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).