methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate

C17H21NO5 — CID 134832978

IUPACmethyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C\C(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-15(12-8-6-5-7-9-12)13(19)10-11-14(20)22-4/h5-11,15H,1-4H3,(H,18,21)/b11-10-/t15-/m1/s1
InChIKeyRFOZNXJTXMHGHT-JQPIKURYSA-N
MW319.36 g/mol
LogP2.55
Rot. Bonds5

About methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate

methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate (PubChem CID 134832978) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate
PubChem CID134832978
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C\C(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-15(12-8-6-5-7-9-12)13(19)10-11-14(20)22-4/h5-11,15H,1-4H3,(H,18,21)/b11-10-/t15-/m1/s1
InChIKeyRFOZNXJTXMHGHT-JQPIKURYSA-N
XLogP2.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl N-[(1S)-2-(1-methylpyrrol-2-yl)-2-oxo-1-phenylethyl]carbamate
CID 134948849
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate?
The IUPAC name of methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate (CID 134832978) is methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate?
The canonical SMILES for methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate is COC(=O)/C=C\C(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate?
The InChIKey is RFOZNXJTXMHGHT-JQPIKURYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-15(12-8-6-5-7-9-12)13(19)10-11-14(20)22-4/h5-11,15H,1-4H3,(H,18,21)/b11-10-/t15-/m1/s1.
What are the key properties of methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate?
methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate is sourced from PubChem (CID 134832978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).