(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide

C16H23N3O — CID 61172106

IUPAC(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C16H23N3O/c1-5-11(2)14(18)15(20)19-13-8-6-12(7-9-13)16(3,4)10-17/h6-9,11,14H,5,18H2,1-4H3,(H,19,20)/t11?,14-/m0/s1
InChIKeyWAADIDVEGBMTGO-IAXJKZSUSA-N
MW273.38 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide

(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide (PubChem CID 61172106) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide
PubChem CID61172106
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C16H23N3O/c1-5-11(2)14(18)15(20)19-13-8-6-12(7-9-13)16(3,4)10-17/h6-9,11,14H,5,18H2,1-4H3,(H,19,20)/t11?,14-/m0/s1
InChIKeyWAADIDVEGBMTGO-IAXJKZSUSA-N
XLogP2.80
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
CID 107903592
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-N-ethylbenzamide
CID 61174601
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide (CID 61172106) is (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide?
The InChIKey is WAADIDVEGBMTGO-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-11(2)14(18)15(20)19-13-8-6-12(7-9-13)16(3,4)10-17/h6-9,11,14H,5,18H2,1-4H3,(H,19,20)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide?
(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide has a molecular weight of 273.38 g/mol, XLogP of 2.80, 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-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide is sourced from PubChem (CID 61172106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).