methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate

C13H21NO5 — CID 91200645

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate
SMILESCOC(=O)[C@H](C=CCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(15)7-6-8-10(11(16)18-5)14-12(17)19-13(2,3)4/h6,8,10H,7H2,1-5H3,(H,14,17)/t10-/m0/s1
InChIKeyWFDSPYWGSPANME-JTQLQIEISA-N
MW271.31 g/mol
LogP1.59
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate (PubChem CID 91200645) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate
PubChem CID91200645
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate
SMILESCOC(=O)[C@H](C=CCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(15)7-6-8-10(11(16)18-5)14-12(17)19-13(2,3)4/h6,8,10H,7H2,1-5H3,(H,14,17)/t10-/m0/s1
InChIKeyWFDSPYWGSPANME-JTQLQIEISA-N
XLogP1.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
CID 146526976
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
tert-butyl N-[(E)-5-amino-1-methoxypent-3-en-2-yl]carbamate
CID 178201497
(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
CID 144508954

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate (CID 91200645) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate is COC(=O)[C@H](C=CCC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate?
The InChIKey is WFDSPYWGSPANME-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(15)7-6-8-10(11(16)18-5)14-12(17)19-13(2,3)4/h6,8,10H,7H2,1-5H3,(H,14,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate has a molecular weight of 271.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate is sourced from PubChem (CID 91200645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).