(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid

C14H20BrNO2S — CID 120510810

IUPAC(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
SMILESCSc1cc(Br)ccc1CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H20BrNO2S/c1-9(2)6-12(14(17)18)16-8-10-4-5-11(15)7-13(10)19-3/h4-5,7,9,12,16H,6,8H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyQATAKRFEMIZQIR-LBPRGKRZSA-N
MW346.29 g/mol
LogP3.76
Rot. Bonds7

About (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid

(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 120510810) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
PubChem CID120510810
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
SMILESCSc1cc(Br)ccc1CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H20BrNO2S/c1-9(2)6-12(14(17)18)16-8-10-4-5-11(15)7-13(10)19-3/h4-5,7,9,12,16H,6,8H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyQATAKRFEMIZQIR-LBPRGKRZSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-bromo-2-methylsulfanylphenyl)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

(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811
(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
CID 120511015
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid
CID 66528415
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid (CID 120510810) is (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid is CSc1cc(Br)ccc1CN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is QATAKRFEMIZQIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-9(2)6-12(14(17)18)16-8-10-4-5-11(15)7-13(10)19-3/h4-5,7,9,12,16H,6,8H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 346.29 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).