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

C14H18N2O3 — CID 2033257

IUPACmethyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
SMILESC=CCNC(=O)N[C@@H](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)/t12-/m0/s1
InChIKeyLRSYZCKDHLQWGC-LBPRGKRZSA-N
MW262.31 g/mol
LogP1.26
Rot. Bonds6

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

methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate (PubChem CID 2033257) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
PubChem CID2033257
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
SMILESC=CCNC(=O)N[C@@H](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)/t12-/m0/s1
InChIKeyLRSYZCKDHLQWGC-LBPRGKRZSA-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'}

Analyze methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate (CID 2033257) is methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate is C=CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
The InChIKey is LRSYZCKDHLQWGC-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate?
methyl (2S)-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 (2S)-3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate is sourced from PubChem (CID 2033257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).