methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C12H23NO4 — CID 170380400

IUPACmethyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(C)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(9(2)10(14)16-6)7-13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyXFSMGNVFHUWZTA-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.96
Rot. Bonds4

About methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 170380400) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID170380400
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(C)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(9(2)10(14)16-6)7-13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyXFSMGNVFHUWZTA-UHFFFAOYSA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701
tert-butyl N-[(3R)-4-hydroxy-3-(methoxycarbonylamino)-2-methylbutyl]carbamate
CID 163638463
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
methyl 4-amino-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoate
CID 123805499
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 170380400) is methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(C)C(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XFSMGNVFHUWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(9(2)10(14)16-6)7-13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15).
What are the key properties of methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 170380400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).