(2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide

C20H25N3O2 — CID 97215411

IUPAC(2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide
SMILESCC(C)[C@H](Cc1ccccc1)C(=O)NCC(=O)NCc1ccncc1
InChIInChI=1S/C20H25N3O2/c1-15(2)18(12-16-6-4-3-5-7-16)20(25)23-14-19(24)22-13-17-8-10-21-11-9-17/h3-11,15,18H,12-14H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyHRBLUAIWQKWQON-SFHVURJKSA-N
MW339.44 g/mol
LogP2.33
Rot. Bonds8

About (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide

(2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide (PubChem CID 97215411) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide
PubChem CID97215411
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide
SMILESCC(C)[C@H](Cc1ccccc1)C(=O)NCC(=O)NCc1ccncc1
InChIInChI=1S/C20H25N3O2/c1-15(2)18(12-16-6-4-3-5-7-16)20(25)23-14-19(24)22-13-17-8-10-21-11-9-17/h3-11,15,18H,12-14H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyHRBLUAIWQKWQON-SFHVURJKSA-N
XLogP2.33
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S,5S)-5-amino-4-hydroxy-6-phenyl-2-propan-2-yl-N-(pyridin-4-ylmethyl)hexanamide
CID 135775451
(2R)-2-benzyl-3-methyl-N-propylbutanamide
CID 143577799
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
2-[acetyl(benzyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214013
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479
N-[2-(benzylamino)-2-oxoethyl]-3-(ethylamino)-2-methylpropanamide
CID 62851864
2-benzyl-3-methyl-N-[3-(methylamino)propyl]butanamide
CID 119430585
N'-benzyl-N'-methyl-N-(pyridin-4-ylmethyl)propanediamide
CID 108946043
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen
CID 143277001
2-benzyl-3-methyl-N-(3-methylbutan-2-yl)butanamide
CID 142050065
2-amino-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]acetamide
CID 60848280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide?
The IUPAC name of (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide (CID 97215411) is (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide.
What is the SMILES notation for (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide?
The canonical SMILES for (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide is CC(C)[C@H](Cc1ccccc1)C(=O)NCC(=O)NCc1ccncc1.
What is the InChIKey of (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide?
The InChIKey is HRBLUAIWQKWQON-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15(2)18(12-16-6-4-3-5-7-16)20(25)23-14-19(24)22-13-17-8-10-21-11-9-17/h3-11,15,18H,12-14H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide?
(2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide has a molecular weight of 339.44 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]butanamide is sourced from PubChem (CID 97215411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).