(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide

C23H31N3O3 — CID 8556272

IUPAC(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-5-18(19-10-7-6-8-11-19)15-24-23(28)17(2)26(3)16-22(27)25-20-12-9-13-21(14-20)29-4/h6-14,17-18H,5,15-16H2,1-4H3,(H,24,28)(H,25,27)/t17-,18+/m0/s1
InChIKeyPTCRLWJBBQPREL-ZWKOTPCHSA-N
MW397.52 g/mol
LogP3.26
Rot. Bonds10

About (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide

(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide (PubChem CID 8556272) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
PubChem CID8556272
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-5-18(19-10-7-6-8-11-19)15-24-23(28)17(2)26(3)16-22(27)25-20-12-9-13-21(14-20)29-4/h6-14,17-18H,5,15-16H2,1-4H3,(H,24,28)(H,25,27)/t17-,18+/m0/s1
InChIKeyPTCRLWJBBQPREL-ZWKOTPCHSA-N
XLogP3.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8556267
(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8676463
(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8594421
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide
CID 8556646
(2S)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8557644
2-[(2-anilino-2-oxoethyl)-methylamino]-N-[(3-methoxyphenyl)methyl]propanamide
CID 55639256
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 8555923
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 9198346
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 8555354
N-(3-methoxyphenyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-phenylacetamide
CID 4883661
N-benzyl-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 17430525
(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8709944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide (CID 8556272) is (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide is CC[C@H](CNC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(OC)c1)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide?
The InChIKey is PTCRLWJBBQPREL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-18(19-10-7-6-8-11-19)15-24-23(28)17(2)26(3)16-22(27)25-20-12-9-13-21(14-20)29-4/h6-14,17-18H,5,15-16H2,1-4H3,(H,24,28)(H,25,27)/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide?
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide has a molecular weight of 397.52 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide is sourced from PubChem (CID 8556272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).