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

C13H17BrClNO2 — CID 120510811

IUPAC(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-8(2)5-12(13(17)18)16-7-9-3-4-10(15)6-11(9)14/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyHPSODWKLMPBDLU-LBPRGKRZSA-N
MW334.64 g/mol
LogP3.69
Rot. Bonds6

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

(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid (PubChem CID 120510811) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
PubChem CID120510811
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-8(2)5-12(13(17)18)16-7-9-3-4-10(15)6-11(9)14/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyHPSODWKLMPBDLU-LBPRGKRZSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
2-[(2-bromo-4-chlorophenyl)methylamino]propanamide
CID 81495277
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
(2S)-2-[(2-chlorothiophen-3-yl)methylamino]-4-methylpentanoic acid
CID 120510918
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid (CID 120510811) is (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is HPSODWKLMPBDLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-8(2)5-12(13(17)18)16-7-9-3-4-10(15)6-11(9)14/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 334.64 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).