methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate

C13H26N2O3 — CID 23588460

IUPACmethyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)N(CC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)9-15(11(3)4)13(17)14-8-6-7-12(16)18-5/h10-11H,6-9H2,1-5H3,(H,14,17)
InChIKeyXZMLFMUNQHXXRG-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.02
Rot. Bonds7

About methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate

methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate (PubChem CID 23588460) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate
PubChem CID23588460
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)N(CC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)9-15(11(3)4)13(17)14-8-6-7-12(16)18-5/h10-11H,6-9H2,1-5H3,(H,14,17)
InChIKeyXZMLFMUNQHXXRG-UHFFFAOYSA-N
XLogP2.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate (CID 23588460) is methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate is COC(=O)CCCNC(=O)N(CC(C)C)C(C)C.
What is the InChIKey of methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate?
The InChIKey is XZMLFMUNQHXXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(2)9-15(11(3)4)13(17)14-8-6-7-12(16)18-5/h10-11H,6-9H2,1-5H3,(H,14,17).
What are the key properties of methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate?
methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate has a molecular weight of 258.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]butanoate is sourced from PubChem (CID 23588460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).