methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H25NO5 — CID 134525885

IUPACmethyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCOCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H25NO5/c1-6-7-8-18-9-10(11(15)17-5)14-12(16)19-13(2,3)4/h10H,6-9H2,1-5H3,(H,14,16)
InChIKeyIQOKPWOEDPIFHC-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.87
Rot. Bonds7

About methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134525885) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134525885
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Namemethyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCOCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H25NO5/c1-6-7-8-18-9-10(11(15)17-5)14-12(16)19-13(2,3)4/h10H,6-9H2,1-5H3,(H,14,16)
InChIKeyIQOKPWOEDPIFHC-UHFFFAOYSA-N
XLogP1.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate
CID 88895904
methyl 3-(2-cyclopropylethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174865051
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
CID 101232205
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate
CID 58331111
2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
CID 123467370
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403

Frequently Asked Questions

What is the IUPAC name of methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134525885) is methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCOCC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IQOKPWOEDPIFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-6-7-8-18-9-10(11(15)17-5)14-12(16)19-13(2,3)4/h10H,6-9H2,1-5H3,(H,14,16).
What are the key properties of methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 275.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134525885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).