Z-Dehydro-Ala-OMe

C12H13NO4 — CID 3525700

IUPACmethyl 2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=C)NC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C12H13NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15)
InChIKeySTFUIEDYPRMRNN-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.00
Rot. Bonds6

About Z-Dehydro-Ala-OMe

Z-Dehydro-Ala-OMe (PubChem CID 3525700) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound NameZ-Dehydro-Ala-OMe
PubChem CID3525700
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=C)NC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C12H13NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15)
InChIKeySTFUIEDYPRMRNN-UHFFFAOYSA-N
XLogP2.00
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity295

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzyloxycarbonylglycine
CID 14349
Glycine, N-((phenylmethoxy)carbonyl)-, ethenyl ester
CID 47309
N-((Phenylmethoxy)carbonyl)glycine ethyl ester
CID 14366
N-((Benzyloxy)carbonyl)-2-methylalanine
CID 294936
benzyl (2Z)-2-(acetylamino)-3-(4-fluorophenyl)acrylate
CID 5286664
(4-methylphenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284714
(4-fluorophenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284814
(Z)-5-(benzyloxy)-4-(((benzyloxy)carbonyl)amino)-5-oxopent-3-enoic acid
CID 1565864
Benzyl 2-(((tert-butoxy)carbonyl)amino)acetate
CID 357720
2-Propenoic acid, 2-(acetylamino)-3-phenyl-, phenylmethyl ester, (2Z)-
CID 7284810
N-Carbobenzoxyglycine cyanomethyl ester
CID 17936
methyl N-benzyloxycarbonylglycinate
CID 71033

Frequently Asked Questions

What is the IUPAC name of Z-Dehydro-Ala-OMe?
The IUPAC name of Z-Dehydro-Ala-OMe (CID 3525700) is methyl 2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for Z-Dehydro-Ala-OMe?
The canonical SMILES for Z-Dehydro-Ala-OMe is COC(=O)C(=C)NC(=O)OCC1=CC=CC=C1.
What is the InChIKey of Z-Dehydro-Ala-OMe?
The InChIKey is STFUIEDYPRMRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,15).
What are the key properties of Z-Dehydro-Ala-OMe?
Z-Dehydro-Ala-OMe has a molecular weight of 235.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Z-Dehydro-Ala-OMe is sourced from PubChem (CID 3525700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).