methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate

C14H18N2O3 — CID 4255047

IUPACmethyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
SMILESC=CCNC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H18N2O3/c1-3-9-15-14(18)16-12(13(17)19-2)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H2,15,16,18)
InChIKeyLRSYZCKDHLQWGC-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.26
Rot. Bonds6

About methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate

methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate (PubChem CID 4255047) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
PubChem CID4255047
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
SMILESC=CCNC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H18N2O3/c1-3-9-15-14(18)16-12(13(17)19-2)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H2,15,16,18)
InChIKeyLRSYZCKDHLQWGC-UHFFFAOYSA-N
XLogP1.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
CID 4647807
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
CID 4593690
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
The IUPAC name of methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate (CID 4255047) is methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate.
What is the SMILES notation for methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
The canonical SMILES for methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate is C=CCNC(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
The InChIKey is LRSYZCKDHLQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-9-15-14(18)16-12(13(17)19-2)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H2,15,16,18).
What are the key properties of methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate has a molecular weight of 262.31 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate is sourced from PubChem (CID 4255047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).