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

C19H22N2O3 — CID 2005324

IUPACmethyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H22N2O3/c1-14-8-10-16(11-9-14)13-20-19(23)21-17(18(22)24-2)12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyHECZENHBEYSFAT-KRWDZBQOSA-N
MW326.40 g/mol
LogP2.58
Rot. Bonds6

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

methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 2005324) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate
PubChem CID2005324
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H22N2O3/c1-14-8-10-16(11-9-14)13-20-19(23)21-17(18(22)24-2)12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyHECZENHBEYSFAT-KRWDZBQOSA-N
XLogP2.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate (CID 2005324) is methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is HECZENHBEYSFAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-8-10-16(11-9-14)13-20-19(23)21-17(18(22)24-2)12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 326.40 g/mol, XLogP of 2.58, 6 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)methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 2005324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).