(2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide

C15H20N4O2 — CID 82963489

IUPAC(2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H20N4O2/c1-10(2)14(17)15(21)19-9-13(20)18-8-12-5-3-11(7-16)4-6-12/h3-6,10,14H,8-9,17H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyXJXXMWZTGPGSPT-AWEZNQCLSA-N
MW288.35 g/mol
LogP0.27
Rot. Bonds6

About (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 82963489) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID82963489
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H20N4O2/c1-10(2)14(17)15(21)19-9-13(20)18-8-12-5-3-11(7-16)4-6-12/h3-6,10,14H,8-9,17H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyXJXXMWZTGPGSPT-AWEZNQCLSA-N
XLogP0.27
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxypropanamide
CID 106111827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide (CID 82963489) is (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is XJXXMWZTGPGSPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(2)14(17)15(21)19-9-13(20)18-8-12-5-3-11(7-16)4-6-12/h3-6,10,14H,8-9,17H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 288.35 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82963489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).