(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide

C13H17N3O — CID 79024420

IUPAC(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-3-12(15)13(17)16-9(2)11-6-4-10(8-14)5-7-11/h4-7,9,12H,3,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyCFHDXUNBBUQRGJ-ACGXKRRESA-N
MW231.30 g/mol
LogP1.47
Rot. Bonds4

About (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide

(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide (PubChem CID 79024420) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
PubChem CID79024420
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-3-12(15)13(17)16-9(2)11-6-4-10(8-14)5-7-11/h4-7,9,12H,3,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyCFHDXUNBBUQRGJ-ACGXKRRESA-N
XLogP1.47
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]butanamide
CID 81359924
(2R)-2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81349306
2-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 43713696
(2S)-2-amino-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 66196419
(2R)-2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363875
(2R)-2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364305
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
(2S)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267839
benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55938735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide (CID 79024420) is (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide is CC[C@H](N)C(=O)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide?
The InChIKey is CFHDXUNBBUQRGJ-ACGXKRRESA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-12(15)13(17)16-9(2)11-6-4-10(8-14)5-7-11/h4-7,9,12H,3,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide?
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide has a molecular weight of 231.30 g/mol, XLogP of 1.47, 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-[1-(4-cyanophenyl)ethyl]butanamide is sourced from PubChem (CID 79024420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).