tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

C24H45N3O7 — CID 147401008

IUPACtert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCN(CC(=O)OC(C)(C)C)NC(=O)C[C@H](CCCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H45N3O7/c1-22(2,3)32-19(29)14-12-11-13-17(25-21(31)34-24(7,8)9)15-18(28)26-27(10)16-20(30)33-23(4,5)6/h17H,11-16H2,1-10H3,(H,25,31)(H,26,28)/t17-/m0/s1
InChIKeyDOTBHDCUEIKZEQ-KRWDZBQOSA-N
MW487.64 g/mol
LogP3.48
Rot. Bonds11

About tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (PubChem CID 147401008) has the molecular formula C24H45N3O7 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.

Molecular Properties

Compound Nametert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
PubChem CID147401008
Molecular FormulaC24H45N3O7
Molecular Weight487.64 g/mol
Exact Mass487.33
IUPAC Nametert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCN(CC(=O)OC(C)(C)C)NC(=O)C[C@H](CCCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H45N3O7/c1-22(2,3)32-19(29)14-12-11-13-17(25-21(31)34-24(7,8)9)15-18(28)26-27(10)16-20(30)33-23(4,5)6/h17H,11-16H2,1-10H3,(H,25,31)(H,26,28)/t17-/m0/s1
InChIKeyDOTBHDCUEIKZEQ-KRWDZBQOSA-N
XLogP3.48
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate with MolForge

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Related Compounds

(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
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 N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-3-yl]carbamate
CID 116850092
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 23566999
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87766982
tert-butyl N-decan-5-ylcarbamate
CID 174754300
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate
CID 71739960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The IUPAC name of tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (CID 147401008) is tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.
What is the SMILES notation for tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The canonical SMILES for tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is CN(CC(=O)OC(C)(C)C)NC(=O)C[C@H](CCCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The InChIKey is DOTBHDCUEIKZEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H45N3O7/c1-22(2,3)32-19(29)14-12-11-13-17(25-21(31)34-24(7,8)9)15-18(28)26-27(10)16-20(30)33-23(4,5)6/h17H,11-16H2,1-10H3,(H,25,31)(H,26,28)/t17-/m0/s1.
What are the key properties of tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate has a molecular weight of 487.64 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-8-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is sourced from PubChem (CID 147401008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).