methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate

C21H29NO5 — CID 91354533

IUPACmethyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate
SMILESCOC(=O)CCCC=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(25)22-17(15-16-11-7-5-8-12-16)18(23)13-9-6-10-14-19(24)26-4/h5,7-9,11-13,17H,6,10,14-15H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyOEIVFOGVGIYHBL-KRWDZBQOSA-N
MW375.47 g/mol
LogP3.59
Rot. Bonds9

About methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate

methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate (PubChem CID 91354533) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate.

Molecular Properties

Compound Namemethyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate
PubChem CID91354533
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Namemethyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate
SMILESCOC(=O)CCCC=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(25)22-17(15-16-11-7-5-8-12-16)18(23)13-9-6-10-14-19(24)26-4/h5,7-9,11-13,17H,6,10,14-15H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyOEIVFOGVGIYHBL-KRWDZBQOSA-N
XLogP3.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate
CID 57413999
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
CID 177428679
CID 101486195
CID 101486195
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate
CID 102351829
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate?
The IUPAC name of methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate (CID 91354533) is methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate.
What is the SMILES notation for methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate?
The canonical SMILES for methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate is COC(=O)CCCC=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate?
The InChIKey is OEIVFOGVGIYHBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29NO5/c1-21(2,3)27-20(25)22-17(15-16-11-7-5-8-12-16)18(23)13-9-6-10-14-19(24)26-4/h5,7-9,11-13,17H,6,10,14-15H2,1-4H3,(H,22,25)/t17-/m0/s1.
What are the key properties of methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate?
methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate has a molecular weight of 375.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate is sourced from PubChem (CID 91354533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).