(2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide

C16H23N3O — CID 66568262

IUPAC(2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(Cc1ccccc1C#N)C(C)C
InChIInChI=1S/C16H23N3O/c1-11(2)15(18)16(20)19(12(3)4)10-14-8-6-5-7-13(14)9-17/h5-8,11-12,15H,10,18H2,1-4H3/t15-/m0/s1
InChIKeyTVYNQIKMNXUHHD-HNNXBMFYSA-N
MW273.38 g/mol
LogP2.28
Rot. Bonds5

About (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide

(2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 66568262) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
PubChem CID66568262
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(Cc1ccccc1C#N)C(C)C
InChIInChI=1S/C16H23N3O/c1-11(2)15(18)16(20)19(12(3)4)10-14-8-6-5-7-13(14)9-17/h5-8,11-12,15H,10,18H2,1-4H3/t15-/m0/s1
InChIKeyTVYNQIKMNXUHHD-HNNXBMFYSA-N
XLogP2.28
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 77144410
2-amino-N-[(2-chlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 77144451
(2S)-2-amino-N-benzyl-3-methyl-N-propan-2-ylbutanamide
CID 22690747
2-[(2-cyanophenyl)methyl-propan-2-ylamino]acetamide
CID 8559770
2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide
CID 54875994
(2S)-2-amino-3-methyl-N-[(4-methylphenyl)methyl]-N-propan-2-ylbutanamide
CID 66568264
2-amino-3-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 54946987
2-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274527
5-amino-N-[(2-cyanophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 82011067
2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile
CID 71988951
2-amino-3-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)butanamide
CID 54873763
2-amino-N-[(2-cyanophenyl)methyl]-N-ethyl-2-thiophen-2-ylacetamide
CID 115286741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide (CID 66568262) is (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide is CC(C)[C@H](N)C(=O)N(Cc1ccccc1C#N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is TVYNQIKMNXUHHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11(2)15(18)16(20)19(12(3)4)10-14-8-6-5-7-13(14)9-17/h5-8,11-12,15H,10,18H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
(2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 273.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-cyanophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 66568262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).