tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate

C18H35N3O5S — CID 71739960

IUPACtert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate
SMILESCC(C)(C)OC(=O)CCCCSCCC(NC(=O)OC(C)(C)C)/C(N)=N/O
InChIInChI=1S/C18H35N3O5S/c1-17(2,3)25-14(22)9-7-8-11-27-12-10-13(15(19)21-24)20-16(23)26-18(4,5)6/h13,24H,7-12H2,1-6H3,(H2,19,21)(H,20,23)
InChIKeyLMHYNMVRULGFEM-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.26
Rot. Bonds10

About tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate

tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate (PubChem CID 71739960) has the molecular formula C18H35N3O5S and a molecular weight of 405.56 g/mol. Its IUPAC name is tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate
PubChem CID71739960
Molecular FormulaC18H35N3O5S
Molecular Weight405.56 g/mol
Exact Mass405.23
IUPAC Nametert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate
SMILESCC(C)(C)OC(=O)CCCCSCCC(NC(=O)OC(C)(C)C)/C(N)=N/O
InChIInChI=1S/C18H35N3O5S/c1-17(2,3)25-14(22)9-7-8-11-27-12-10-13(15(19)21-24)20-16(23)26-18(4,5)6/h13,24H,7-12H2,1-6H3,(H2,19,21)(H,20,23)
InChIKeyLMHYNMVRULGFEM-UHFFFAOYSA-N
XLogP3.26
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 51355464
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate
CID 88895904
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
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 5-ethylsulfanylpentanoate
CID 121217505
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87766982
tert-butyl N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]carbamate
CID 62667302
2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid
CID 176910786
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate?
The IUPAC name of tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate (CID 71739960) is tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate.
What is the SMILES notation for tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate?
The canonical SMILES for tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate is CC(C)(C)OC(=O)CCCCSCCC(NC(=O)OC(C)(C)C)/C(N)=N/O.
What is the InChIKey of tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate?
The InChIKey is LMHYNMVRULGFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O5S/c1-17(2,3)25-14(22)9-7-8-11-27-12-10-13(15(19)21-24)20-16(23)26-18(4,5)6/h13,24H,7-12H2,1-6H3,(H2,19,21)(H,20,23).
What are the key properties of tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate?
tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate has a molecular weight of 405.56 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate is sourced from PubChem (CID 71739960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).