(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

C11H14BrN3O4S — CID 107826989

IUPAC(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1csc(Br)c1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H14BrN3O4S/c1-15(4-6-2-8(12)20-5-6)11(19)14-7(10(17)18)3-9(13)16/h2,5,7H,3-4H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t7-/m1/s1
InChIKeyWTVINOXYVBYXBX-SSDOTTSWSA-N
MW364.22 g/mol
LogP0.98
Rot. Bonds6

About (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 107826989) has the molecular formula C11H14BrN3O4S and a molecular weight of 364.22 g/mol. Its IUPAC name is (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID107826989
Molecular FormulaC11H14BrN3O4S
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC Name(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1csc(Br)c1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H14BrN3O4S/c1-15(4-6-2-8(12)20-5-6)11(19)14-7(10(17)18)3-9(13)16/h2,5,7H,3-4H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t7-/m1/s1
InChIKeyWTVINOXYVBYXBX-SSDOTTSWSA-N
XLogP0.98
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic 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

(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826598
(2R)-4-amino-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 107827210
4-amino-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61422524
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285378
2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221363
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbutanamide
CID 61394474
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511
(2R)-4-amino-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826195
4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61414780
(2R)-4-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 114005644

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 107826989) is (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is CN(Cc1csc(Br)c1)C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is WTVINOXYVBYXBX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14BrN3O4S/c1-15(4-6-2-8(12)20-5-6)11(19)14-7(10(17)18)3-9(13)16/h2,5,7H,3-4H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 364.22 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107826989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).