ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate

C21H31NO5S2 — CID 140977674

IUPACditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate
SMILESCC(C)(C)OC(=O)CCCC(NC(=O)c1ccccc1SS)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5S2/c1-20(2,3)26-17(23)13-9-11-15(19(25)27-21(4,5)6)22-18(24)14-10-7-8-12-16(14)29-28/h7-8,10,12,15,28H,9,11,13H2,1-6H3,(H,22,24)
InChIKeyYUCYHCJXPYAUIQ-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.58
Rot. Bonds8

About ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate

ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate (PubChem CID 140977674) has the molecular formula C21H31NO5S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate
PubChem CID140977674
Molecular FormulaC21H31NO5S2
Molecular Weight441.62 g/mol
Exact Mass441.16
IUPAC Nameditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate
SMILESCC(C)(C)OC(=O)CCCC(NC(=O)c1ccccc1SS)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5S2/c1-20(2,3)26-17(23)13-9-11-15(19(25)27-21(4,5)6)22-18(24)14-10-7-8-12-16(14)29-28/h7-8,10,12,15,28H,9,11,13H2,1-6H3,(H,22,24)
InChIKeyYUCYHCJXPYAUIQ-UHFFFAOYSA-N
XLogP4.58
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
CID 86752354
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174603013
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate
CID 91426774
(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174588414
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate?
The IUPAC name of ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate (CID 140977674) is ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate.
What is the SMILES notation for ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate?
The canonical SMILES for ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate is CC(C)(C)OC(=O)CCCC(NC(=O)c1ccccc1SS)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate?
The InChIKey is YUCYHCJXPYAUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5S2/c1-20(2,3)26-17(23)13-9-11-15(19(25)27-21(4,5)6)22-18(24)14-10-7-8-12-16(14)29-28/h7-8,10,12,15,28H,9,11,13H2,1-6H3,(H,22,24).
What are the key properties of ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate?
ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate has a molecular weight of 441.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate is sourced from PubChem (CID 140977674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).