ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate

C22H28N2O3 — CID 22866408

IUPACethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CCc2cccnc2)cc1
InChIInChI=1S/C22H28N2O3/c1-4-27-22(26)20(14-16(2)3)24-21(25)19-11-9-17(10-12-19)7-8-18-6-5-13-23-15-18/h5-6,9-13,15-16,20H,4,7-8,14H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyNTBXURWTHJKWLI-FQEVSTJZSA-N
MW368.48 g/mol
LogP3.57
Rot. Bonds9

About ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate

ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate (PubChem CID 22866408) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate
PubChem CID22866408
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CCc2cccnc2)cc1
InChIInChI=1S/C22H28N2O3/c1-4-27-22(26)20(14-16(2)3)24-21(25)19-11-9-17(10-12-19)7-8-18-6-5-13-23-15-18/h5-6,9-13,15-16,20H,4,7-8,14H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyNTBXURWTHJKWLI-FQEVSTJZSA-N
XLogP3.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-benzamido-4-methylpentanoate
CID 12773376
4-chloro-N-[4-methyl-1-oxo-1-(2-pyridin-3-ylethylamino)pentan-2-yl]benzamide
CID 55554912
ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 22866392
(2R)-2-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-4-methylpentanoic acid
CID 119363379
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
ethyl 2-(3-pyridin-3-ylpropanoylamino)propanoate
CID 61344596
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate (CID 22866408) is ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CCc2cccnc2)cc1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate?
The InChIKey is NTBXURWTHJKWLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-27-22(26)20(14-16(2)3)24-21(25)19-11-9-17(10-12-19)7-8-18-6-5-13-23-15-18/h5-6,9-13,15-16,20H,4,7-8,14H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate?
ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate has a molecular weight of 368.48 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate is sourced from PubChem (CID 22866408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).