(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide

C13H18ClFN2O — CID 130299690

IUPAC(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O/c1-8(2)6-11(16)13(18)17-7-9-4-3-5-10(14)12(9)15/h3-5,8,11H,6-7,16H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWGLAEWSPBJFJNY-NSHDSACASA-N
MW272.75 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide

(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide (PubChem CID 130299690) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
PubChem CID130299690
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O/c1-8(2)6-11(16)13(18)17-7-9-4-3-5-10(14)12(9)15/h3-5,8,11H,6-7,16H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWGLAEWSPBJFJNY-NSHDSACASA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
CID 58917814
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349
N-[(3-chloro-2-fluorophenyl)methyl]-2-(1-cyclopropylethylamino)acetamide
CID 130299585
2-[(3-chloro-2-fluorophenyl)methylamino]-N-methylpropanamide
CID 115695872
(2S)-2-amino-4-methyl-N-[(4-methyl-2-methylsulfanylphenyl)methyl]pentanamide
CID 119811710
(2S)-2-amino-N-[1-(2-chlorophenyl)propan-2-yl]-4-methylpentanamide
CID 61156026
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
N-[(3-chloro-2-fluorophenyl)methyl]pentanamide
CID 156569845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide (CID 130299690) is (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
The InChIKey is WGLAEWSPBJFJNY-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-8(2)6-11(16)13(18)17-7-9-4-3-5-10(14)12(9)15/h3-5,8,11H,6-7,16H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide has a molecular weight of 272.75 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 130299690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).