methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate

C18H25NO5 — CID 57068052

IUPACmethyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
SMILESCOC(=O)C=C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-14(12-13-8-6-5-7-9-13)15(20)10-11-16(21)23-4/h5-11,14-15,20H,12H2,1-4H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyVAUCDQDOTAFTKZ-GJZGRUSLSA-N
MW335.40 g/mol
LogP2.21
Rot. Bonds6

About methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate

methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate (PubChem CID 57068052) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
PubChem CID57068052
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
SMILESCOC(=O)C=C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-14(12-13-8-6-5-7-9-13)15(20)10-11-16(21)23-4/h5-11,14-15,20H,12H2,1-4H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyVAUCDQDOTAFTKZ-GJZGRUSLSA-N
XLogP2.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 134926015
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
methyl (4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-6-phenylhex-2-enoate
CID 57199569
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The IUPAC name of methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate (CID 57068052) is methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate.
What is the SMILES notation for methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The canonical SMILES for methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate is COC(=O)C=C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
The InChIKey is VAUCDQDOTAFTKZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-14(12-13-8-6-5-7-9-13)15(20)10-11-16(21)23-4/h5-11,14-15,20H,12H2,1-4H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate?
methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate is sourced from PubChem (CID 57068052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).