ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

C18H25NO4 — CID 45140337

IUPACethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C\[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)12-11-15(13-14-9-7-6-8-10-14)19-17(21)23-18(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,19,21)/b12-11-/t15-/m1/s1
InChIKeyOFLTYWJABWDXRC-QYMJWVLRSA-N
MW319.40 g/mol
LogP3.24
Rot. Bonds6

About ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (PubChem CID 45140337) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
PubChem CID45140337
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C\[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)12-11-15(13-14-9-7-6-8-10-14)19-17(21)23-18(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,19,21)/b12-11-/t15-/m1/s1
InChIKeyOFLTYWJABWDXRC-QYMJWVLRSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

Pyrophen
CID 131349
N-(1-(4-Methoxy-2-oxo-2H-pyran-6-yl)-2-phenylethyl)acetamide
CID 370342
4,6-dimethyl-2-oxo-N-(2-phenylethyl)-2H-pyran-5-carboxamide
CID 660877
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 10484472
(2E,4R)-5-(1,1'-Biphenyl)-4-yl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-methyl-2-pentenoic acid
CID 56846981
(R,E)-ethyl 5-((1,1'-biphenyl)-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoate
CID 58027475
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478289
2-(E)-Pentenoic acid, (4S)-4-[(t-butoxycarbonyl-(S)-phenylalanyl)amino]-5-phenyl-, ethyl ester
CID 44453575
1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate
CID 45139929
2-(E)-Butanoic acid, 4-[(t-butoxycarbonyl-(S)-phenylalanyl)amino]-, ethyl ester
CID 91693473
Amphetamine, N-propoxycarbonyl-
CID 6420535
methyl (E,4S)-7-amino-4-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6479819

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (CID 45140337) is ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is CCOC(=O)/C=C\[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The InChIKey is OFLTYWJABWDXRC-QYMJWVLRSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)12-11-15(13-14-9-7-6-8-10-14)19-17(21)23-18(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,19,21)/b12-11-/t15-/m1/s1.
What are the key properties of ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is sourced from PubChem (CID 45140337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).