[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C20H23N3O4 — CID 8937671

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H23N3O4/c1-14(18(24)23(2)16-11-7-4-8-12-16)27-19(25)17(22-20(21)26)13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H3,21,22,26)/t14-,17+/m1/s1
InChIKeyAMJUOOINEJVURU-PBHICJAKSA-N
MW369.42 g/mol
LogP1.86
Rot. Bonds7

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8937671) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8937671
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H23N3O4/c1-14(18(24)23(2)16-11-7-4-8-12-16)27-19(25)17(22-20(21)26)13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H3,21,22,26)/t14-,17+/m1/s1
InChIKeyAMJUOOINEJVURU-PBHICJAKSA-N
XLogP1.86
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575420
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938243
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732
(2S)-N-methyl-N,3-diphenyl-2-[[2-(1-phenylpropan-2-yl)hydrazinyl]sulfanylamino]propanamide
CID 145175986

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8937671) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is C[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is AMJUOOINEJVURU-PBHICJAKSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14(18(24)23(2)16-11-7-4-8-12-16)27-19(25)17(22-20(21)26)13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H3,21,22,26)/t14-,17+/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 369.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8937671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).