methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate

C19H21NO4 — CID 44668557

IUPACmethyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)N(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H21NO4/c1-23-18(21)13-17(16-11-7-4-8-12-16)20(19(22)24-2)14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3
InChIKeyMPICHJNIGAPNJS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate

methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate (PubChem CID 44668557) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
PubChem CID44668557
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)N(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H21NO4/c1-23-18(21)13-17(16-11-7-4-8-12-16)20(19(22)24-2)14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3
InChIKeyMPICHJNIGAPNJS-UHFFFAOYSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
methyl N-ethyl-N-[(1R)-1-phenylpropyl]carbamate
CID 143937695
ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
CID 134521272
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
N-benzyl-N-[methoxy(phenyl)methyl]acetamide
CID 102127516
(2R)-2-[ethyl(methoxycarbonyl)amino]-2-phenylacetic acid
CID 67681844
3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175494223

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate (CID 44668557) is methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate is COC(=O)CC(c1ccccc1)N(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate?
The InChIKey is MPICHJNIGAPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-18(21)13-17(16-11-7-4-8-12-16)20(19(22)24-2)14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3.
What are the key properties of methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate?
methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate has a molecular weight of 327.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 44668557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).