(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid

C11H16BrNO2S — CID 120510995

IUPAC(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H16BrNO2S/c1-7(2)5-9(11(14)15)13-6-8-3-4-10(12)16-8/h3-4,7,9,13H,5-6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyMZKAPENBSJGGHA-VIFPVBQESA-N
MW306.23 g/mol
LogP3.10
Rot. Bonds6

About (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid

(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid (PubChem CID 120510995) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
PubChem CID120510995
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H16BrNO2S/c1-7(2)5-9(11(14)15)13-6-8-3-4-10(12)16-8/h3-4,7,9,13H,5-6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyMZKAPENBSJGGHA-VIFPVBQESA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(5-bromothiophen-2-yl)methylamino]-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

(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510899
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 82894730
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018
methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407367
(2S)-2-[(5-bromothiophen-2-yl)methylamino]propan-1-ol
CID 93082561
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
2-[(5-bromothiophen-2-yl)methylamino]-N-tert-butylpropanamide
CID 47165182
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid (CID 120510995) is (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid?
The InChIKey is MZKAPENBSJGGHA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-7(2)5-9(11(14)15)13-6-8-3-4-10(12)16-8/h3-4,7,9,13H,5-6H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid has a molecular weight of 306.23 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).