(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide

C14H19N3O — CID 61177955

IUPAC(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O/c1-10(2)7-13(16)14(18)17-9-12-5-3-11(8-15)4-6-12/h3-6,10,13H,7,9,16H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyBCPCWNOSXZKALZ-ZDUSSCGKSA-N
MW245.33 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide

(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide (PubChem CID 61177955) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
PubChem CID61177955
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3O/c1-10(2)7-13(16)14(18)17-9-12-5-3-11(8-15)4-6-12/h3-6,10,13H,7,9,16H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyBCPCWNOSXZKALZ-ZDUSSCGKSA-N
XLogP1.55
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
(2S)-2-amino-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-methylpentanamide
CID 119723292
(2S)-2-amino-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methylpentanamide
CID 119735475
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119701662
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide (CID 61177955) is (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide?
The InChIKey is BCPCWNOSXZKALZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10(2)7-13(16)14(18)17-9-12-5-3-11(8-15)4-6-12/h3-6,10,13H,7,9,16H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide?
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide has a molecular weight of 245.33 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 61177955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).