tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

C17H31NO5 — CID 145043689

IUPACtert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)CCCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-16(2,3)22-14(20)11-9-7-8-10-13(12-19)18-15(21)23-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)/t13-/m0/s1
InChIKeySYWQIXRGCKIMBL-ZDUSSCGKSA-N
MW329.44 g/mol
LogP3.37
Rot. Bonds8

About tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (PubChem CID 145043689) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.

Molecular Properties

Compound Nametert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
PubChem CID145043689
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nametert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)CCCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-16(2,3)22-14(20)11-9-7-8-10-13(12-19)18-15(21)23-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)/t13-/m0/s1
InChIKeySYWQIXRGCKIMBL-ZDUSSCGKSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113449
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87766982
tert-butyl N-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamate
CID 123979140
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
tert-butyl N-(2-methylnon-2-en-4-yl)carbamate
CID 138984287
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]disulfanyl]hexanoate
CID 11764688
tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11313733
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The IUPAC name of tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (CID 145043689) is tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.
What is the SMILES notation for tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The canonical SMILES for tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is CC(C)(C)OC(=O)CCCCC[C@@H](C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The InChIKey is SYWQIXRGCKIMBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31NO5/c1-16(2,3)22-14(20)11-9-7-8-10-13(12-19)18-15(21)23-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)/t13-/m0/s1.
What are the key properties of tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate has a molecular weight of 329.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is sourced from PubChem (CID 145043689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).