ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C18H33N3O7 — CID 101260151

IUPACditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)C(C(=O)NN)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O7/c1-16(2,3)26-13(23)10(12(22)21-19)11(14(24)27-17(4,5)6)20-15(25)28-18(7,8)9/h10-11H,19H2,1-9H3,(H,20,25)(H,21,22)/t10?,11-/m0/s1
InChIKeyAAVQGXKIOLJZPB-DTIOYNMSSA-N
MW403.48 g/mol
LogP1.17
Rot. Bonds5

About ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 101260151) has the molecular formula C18H33N3O7 and a molecular weight of 403.48 g/mol. Its IUPAC name is ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID101260151
Molecular FormulaC18H33N3O7
Molecular Weight403.48 g/mol
Exact Mass403.23
IUPAC Nameditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)C(C(=O)NN)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O7/c1-16(2,3)26-13(23)10(12(22)21-19)11(14(24)27-17(4,5)6)20-15(25)28-18(7,8)9/h10-11H,19H2,1-9H3,(H,20,25)(H,21,22)/t10?,11-/m0/s1
InChIKeyAAVQGXKIOLJZPB-DTIOYNMSSA-N
XLogP1.17
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 45380246
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 101260151) is ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)C(C(=O)NN)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is AAVQGXKIOLJZPB-DTIOYNMSSA-N. The full InChI is InChI=1S/C18H33N3O7/c1-16(2,3)26-13(23)10(12(22)21-19)11(14(24)27-17(4,5)6)20-15(25)28-18(7,8)9/h10-11H,19H2,1-9H3,(H,20,25)(H,21,22)/t10?,11-/m0/s1.
What are the key properties of ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 403.48 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-2-(hydrazinecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 101260151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).