(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide

C17H21N3O — CID 175833956

IUPAC(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C17H21N3O/c1-17(2,3)15(18)16(21)20-14-6-4-12(5-7-14)13-8-10-19-11-9-13/h4-11,15H,18H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyMFLGSLPUGNCMFF-OAHLLOKOSA-N
MW283.38 g/mol
LogP3.06
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide

(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide (PubChem CID 175833956) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
PubChem CID175833956
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C17H21N3O/c1-17(2,3)15(18)16(21)20-14-6-4-12(5-7-14)13-8-10-19-11-9-13/h4-11,15H,18H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyMFLGSLPUGNCMFF-OAHLLOKOSA-N
XLogP3.06
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-pyridin-4-ylphenyl)propanamide
CID 110460098
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
(2R)-2-amino-3,3-dimethyl-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide
CID 103928998
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
(2R)-2-amino-3,3-dimethyl-N-quinoxalin-6-ylbutanamide
CID 103929010
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
N-[5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylphenyl]pyridine-4-carboxamide
CID 119866426
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide (CID 175833956) is (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(-c2ccncc2)cc1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide?
The InChIKey is MFLGSLPUGNCMFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O/c1-17(2,3)15(18)16(21)20-14-6-4-12(5-7-14)13-8-10-19-11-9-13/h4-11,15H,18H2,1-3H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide?
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide has a molecular weight of 283.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide is sourced from PubChem (CID 175833956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).