methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate

C18H20N2O3 — CID 940803

IUPACmethyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-13-8-10-15(11-9-13)19-18(22)20-16(17(21)23-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyUVQHJKBPQCGGCP-INIZCTEOSA-N
MW312.37 g/mol
LogP2.90
Rot. Bonds5

About methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate (PubChem CID 940803) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate
PubChem CID940803
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-13-8-10-15(11-9-13)19-18(22)20-16(17(21)23-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyUVQHJKBPQCGGCP-INIZCTEOSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
(S)-2-(3-Benzyl-ureido)-3-phenyl-propionic acid methyl ester
CID 1996476
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 40466887
L-796,778
CID 5311373
(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
(2S)-3-phenyl-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 2012635
(R)-2-(3-Benzyl-3-methyl-ureido)-3-phenyl-propionic acid methyl ester
CID 2026523
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
methyl N-{3-methyl-5-[(4-methylphenyl)amino]-5-oxopentanoyl}phenylalaninate
CID 16467950
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
methyl N-[(4-phenylbutan-2-yl)carbamoyl]-L-phenylalaninate
CID 17575566
(S)-3-[3''-(3-Propyl-ureido)-biphenyl-4-yl]-2-ureido-propionic acid
CID 44266898

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate (CID 940803) is methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is UVQHJKBPQCGGCP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-8-10-15(11-9-13)19-18(22)20-16(17(21)23-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H2,19,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 312.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 940803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).