(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid

C13H19BrN2O3S — CID 78976487

IUPAC(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-8(2)4-11(12(17)18)15-13(19)16(3)6-10-5-9(14)7-20-10/h5,7-8,11H,4,6H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyZFCIIEHXNZAGOH-LLVKDONJSA-N
MW363.28 g/mol
LogP3.15
Rot. Bonds6

About (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid (PubChem CID 78976487) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
PubChem CID78976487
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-8(2)4-11(12(17)18)15-13(19)16(3)6-10-5-9(14)7-20-10/h5,7-8,11H,4,6H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyZFCIIEHXNZAGOH-LLVKDONJSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic 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

2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 54984478
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220827
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 114007343
4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106109943
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid (CID 78976487) is (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZFCIIEHXNZAGOH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-8(2)4-11(12(17)18)15-13(19)16(3)6-10-5-9(14)7-20-10/h5,7-8,11H,4,6H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 363.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 78976487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).