[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C21H25N3O4 — CID 8575420

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C21H25N3O4/c1-14-8-10-17(11-9-14)13-23-19(25)15(2)28-20(26)18(24-21(22)27)12-16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3,(H,23,25)(H3,22,24,27)/t15-,18-/m0/s1
InChIKeyBINFARJAEYXPBP-YJBOKZPZSA-N
MW383.45 g/mol
LogP1.82
Rot. Bonds8

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8575420) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8575420
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C21H25N3O4/c1-14-8-10-17(11-9-14)13-23-19(25)15(2)28-20(26)18(24-21(22)27)12-16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3,(H,23,25)(H3,22,24,27)/t15-,18-/m0/s1
InChIKeyBINFARJAEYXPBP-YJBOKZPZSA-N
XLogP1.82
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[(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
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
(2R)-N-[(4-methylphenyl)methyl]-2-phenoxypropanamide
CID 670065
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 18164481
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578883
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578880
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937671
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737930
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8575420) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is BINFARJAEYXPBP-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-8-10-17(11-9-14)13-23-19(25)15(2)28-20(26)18(24-21(22)27)12-16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3,(H,23,25)(H3,22,24,27)/t15-,18-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 383.45 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8575420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).