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

C22H28N2O3 — CID 22866392

IUPACethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
SMILESCCOC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(CCc2cccnc2)cc1
InChIInChI=1S/C22H28N2O3/c1-5-27-22(26)20(16(2)3)24(4)21(25)19-12-10-17(11-13-19)8-9-18-7-6-14-23-15-18/h6-7,10-16,20H,5,8-9H2,1-4H3/t20-/m0/s1
InChIKeyRPTPEMLZQJERMU-FQEVSTJZSA-N
MW368.48 g/mol
LogP3.53
Rot. Bonds8

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

ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate (PubChem CID 22866392) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
PubChem CID22866392
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
SMILESCCOC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(CCc2cccnc2)cc1
InChIInChI=1S/C22H28N2O3/c1-5-27-22(26)20(16(2)3)24(4)21(25)19-12-10-17(11-13-19)8-9-18-7-6-14-23-15-18/h6-7,10-16,20H,5,8-9H2,1-4H3/t20-/m0/s1
InChIKeyRPTPEMLZQJERMU-FQEVSTJZSA-N
XLogP3.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-4-methyl-2-[[4-(2-pyridin-3-ylethyl)benzoyl]amino]pentanoate
CID 22866408
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
ethyl 2-(3-pyridin-3-ylpropanoylamino)propanoate
CID 61344596
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
3,5-dimethyl-N-[[4-[methyl(propan-2-yl)carbamoyl]phenyl]methyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 55691089
2-N-methyl-2-N-(2-pyridin-3-ylethyl)propane-1,2-diamine
CID 112708855
diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
CID 19075739
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate (CID 22866392) is ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate is CCOC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(CCc2cccnc2)cc1.
What is the InChIKey of ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
The InChIKey is RPTPEMLZQJERMU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-5-27-22(26)20(16(2)3)24(4)21(25)19-12-10-17(11-13-19)8-9-18-7-6-14-23-15-18/h6-7,10-16,20H,5,8-9H2,1-4H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate?
ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate has a molecular weight of 368.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate is sourced from PubChem (CID 22866392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).