methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate

C15H19NO4 — CID 102524757

IUPACmethyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@H](NC(=O)OC)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-11(9-10-13(17)19-2)14(16-15(18)20-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,18)/b10-9+/t11-,14+/m1/s1
InChIKeyKPSMSOVGDFUALY-FAYXPKFJSA-N
MW277.32 g/mol
LogP2.45
Rot. Bonds5

About methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate

methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate (PubChem CID 102524757) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
PubChem CID102524757
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@H](NC(=O)OC)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-11(9-10-13(17)19-2)14(16-15(18)20-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,18)/b10-9+/t11-,14+/m1/s1
InChIKeyKPSMSOVGDFUALY-FAYXPKFJSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.45
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

methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853
methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867750
methanol;methyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
CID 144634454
methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate
CID 134832978
(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate
CID 161215544
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate?
The IUPAC name of methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate (CID 102524757) is methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate?
The canonical SMILES for methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate is COC(=O)/C=C/[C@@H](C)[C@H](NC(=O)OC)c1ccccc1.
What is the InChIKey of methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate?
The InChIKey is KPSMSOVGDFUALY-FAYXPKFJSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(9-10-13(17)19-2)14(16-15(18)20-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,18)/b10-9+/t11-,14+/m1/s1.
What are the key properties of methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate?
methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate is sourced from PubChem (CID 102524757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).