methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate

C9H16N2O5 — CID 141273313

IUPACmethyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
SMILESCOC(=O)NC(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C9H16N2O5/c1-5(2)6(10-8(13)15-3)7(12)11-9(14)16-4/h5-6H,1-4H3,(H,10,13)(H,11,12,14)
InChIKeyLGLDCETXTWBQSN-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.25
Rot. Bonds3

About methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate

methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate (PubChem CID 141273313) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
PubChem CID141273313
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Namemethyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
SMILESCOC(=O)NC(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C9H16N2O5/c1-5(2)6(10-8(13)15-3)7(12)11-9(14)16-4/h5-6H,1-4H3,(H,10,13)(H,11,12,14)
InChIKeyLGLDCETXTWBQSN-UHFFFAOYSA-N
XLogP0.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173
methyl N-(2-methylpropanoyl)carbamate
CID 59279110
methyl N-[(2R)-1-[[(4R)-2,4-dimethylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457239
methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 88887792
methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate
CID 58185364
methyl N-[(2R)-2-chloropropanoyl]carbamate
CID 7130835
methyl N-(3-methylbutan-2-yl)carbamate
CID 3614647
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
methyl N-[1-[(1-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457120
methyl N-[(3S,4S)-4-methoxy-5-methyl-2-oxohexan-3-yl]carbamate
CID 134568233

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate?
The IUPAC name of methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate (CID 141273313) is methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate.
What is the SMILES notation for methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate?
The canonical SMILES for methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate is COC(=O)NC(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate?
The InChIKey is LGLDCETXTWBQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-5(2)6(10-8(13)15-3)7(12)11-9(14)16-4/h5-6H,1-4H3,(H,10,13)(H,11,12,14).
What are the key properties of methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate?
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate has a molecular weight of 232.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate is sourced from PubChem (CID 141273313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).