butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

C15H29NO7S — CID 90382853

IUPACbutyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCCCCOC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7S/c1-6-7-10-21-13(17)12(9-8-11-22-24(5,19)20)16-14(18)23-15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)/t12-/m0/s1
InChIKeyVCCKKEZHXPAHCQ-LBPRGKRZSA-N
MW367.46 g/mol
LogP1.98
Rot. Bonds10

About butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (PubChem CID 90382853) has the molecular formula C15H29NO7S and a molecular weight of 367.46 g/mol. Its IUPAC name is butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
PubChem CID90382853
Molecular FormulaC15H29NO7S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Namebutyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCCCCOC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7S/c1-6-7-10-21-13(17)12(9-8-11-22-24(5,19)20)16-14(18)23-15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)/t12-/m0/s1
InChIKeyVCCKKEZHXPAHCQ-LBPRGKRZSA-N
XLogP1.98
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl (tert-butoxycarbonyl)-D-glutamate
CID 14420345
Ethyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11391339
tert-butyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 21577215
dimethyl (r,s)-N-(t-butoxycarbonyl)-4-(methanesulphonyloxy)-l-glutamate
CID 129851292
N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine 1,1-Dimethylethyl Ester Methanesulfonate
CID 135393738
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate
CID 162404491
tert-Butyl (2S,4S)-2-((tert-butoxycarbonyl)amino)-4-fluoro-5-((methylsulfonyl)oxy)pentanoate
CID 170914980
(S)-tert-butyl 2-((tert-butoxycarbonyl)amino)-5-hydroxypentanoate
CID 10062769
(S)-5-tert-Butyl 1-methyl 2-((tert-butoxycarbonyl)amino)pentanedioate
CID 10381124
(S)-1-tert-Butyl 5-methyl 2-((tert-butoxycarbonyl)amino)pentanedioate
CID 11120686
Diethyl 2-(tert-butoxycarbonylamino)pentanedioate
CID 14420343
(S)-Diethyl 2-(tert-butoxycarbonylamino)pentanedioate
CID 14420344

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The IUPAC name of butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (CID 90382853) is butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.
What is the SMILES notation for butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The canonical SMILES for butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is CCCCOC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The InChIKey is VCCKKEZHXPAHCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO7S/c1-6-7-10-21-13(17)12(9-8-11-22-24(5,19)20)16-14(18)23-15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)/t12-/m0/s1.
What are the key properties of butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate has a molecular weight of 367.46 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is sourced from PubChem (CID 90382853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).