methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate

C19H22N2O4 — CID 70072973

IUPACmethyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O4/c1-21(19(23)25-13-15-6-4-3-5-7-15)17(18(22)24-2)12-14-8-10-16(20)11-9-14/h3-11,17H,12-13,20H2,1-2H3/t17-/m0/s1
InChIKeyQCFDUSWAFOYDRV-KRWDZBQOSA-N
MW342.40 g/mol
LogP2.62
Rot. Bonds6

About methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate

methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (PubChem CID 70072973) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
PubChem CID70072973
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O4/c1-21(19(23)25-13-15-6-4-3-5-7-15)17(18(22)24-2)12-14-8-10-16(20)11-9-14/h3-11,17H,12-13,20H2,1-2H3/t17-/m0/s1
InChIKeyQCFDUSWAFOYDRV-KRWDZBQOSA-N
XLogP2.62
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
CID 87696057
(3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 142105828

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (CID 70072973) is methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(N)cc1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The InChIKey is QCFDUSWAFOYDRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-21(19(23)25-13-15-6-4-3-5-7-15)17(18(22)24-2)12-14-8-10-16(20)11-9-14/h3-11,17H,12-13,20H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate has a molecular weight of 342.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 70072973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).