(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide

C13H16ClN3O — CID 107808073

IUPAC(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-8(2)12(16)13(18)17-11-5-4-9(7-15)6-10(11)14/h4-6,8,12H,3,16H2,1-2H3,(H,17,18)/t8?,12-/m0/s1
InChIKeyZQNYJJCTSGELAV-MYIOLCAUSA-N
MW265.74 g/mol
LogP2.52
Rot. Bonds4

About (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide

(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide (PubChem CID 107808073) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
PubChem CID107808073
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-8(2)12(16)13(18)17-11-5-4-9(7-15)6-10(11)14/h4-6,8,12H,3,16H2,1-2H3,(H,17,18)/t8?,12-/m0/s1
InChIKeyZQNYJJCTSGELAV-MYIOLCAUSA-N
XLogP2.52
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
2-(aminomethyl)-N-(2-chloro-4-cyanophenyl)pentanamide
CID 114003459
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide
CID 61174061
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
CID 113416373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide (CID 107808073) is (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide?
The InChIKey is ZQNYJJCTSGELAV-MYIOLCAUSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-8(2)12(16)13(18)17-11-5-4-9(7-15)6-10(11)14/h4-6,8,12H,3,16H2,1-2H3,(H,17,18)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide?
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide has a molecular weight of 265.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide is sourced from PubChem (CID 107808073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).