2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate

C15H29NO4S — CID 91726700

IUPAC2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)OCC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H29NO4S/c1-11(2)9-19-13(17)12(7-8-21-6)16-14(18)20-10-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,18)
InChIKeyYRYAXZFNOWKUBC-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.08
Rot. Bonds8

About 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate

2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 91726700) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
PubChem CID91726700
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Name2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)OCC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H29NO4S/c1-11(2)9-19-13(17)12(7-8-21-6)16-14(18)20-10-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,18)
InChIKeyYRYAXZFNOWKUBC-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate
CID 122432676
2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate
CID 91732912
2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 122432672
butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91732860
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
2-methylprop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11748703
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate (CID 91726700) is 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)OCC(C)(C)C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is YRYAXZFNOWKUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-11(2)9-19-13(17)12(7-8-21-6)16-14(18)20-10-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,18).
What are the key properties of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 319.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91726700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).