methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate

C13H24N2O4 — CID 59469735

IUPACmethyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate
SMILESCCCCNC(=O)C(=O)N[C@H](CC(C)C)C(=O)OC
InChIInChI=1S/C13H24N2O4/c1-5-6-7-14-11(16)12(17)15-10(8-9(2)3)13(18)19-4/h9-10H,5-8H2,1-4H3,(H,14,16)(H,15,17)/t10-/m1/s1
InChIKeyWQANMOGTJYWHOW-SNVBAGLBSA-N
MW272.34 g/mol
LogP0.61
Rot. Bonds7

About methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate

methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate (PubChem CID 59469735) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate
PubChem CID59469735
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate
SMILESCCCCNC(=O)C(=O)N[C@H](CC(C)C)C(=O)OC
InChIInChI=1S/C13H24N2O4/c1-5-6-7-14-11(16)12(17)15-10(8-9(2)3)13(18)19-4/h9-10H,5-8H2,1-4H3,(H,14,16)(H,15,17)/t10-/m1/s1
InChIKeyWQANMOGTJYWHOW-SNVBAGLBSA-N
XLogP0.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate (CID 59469735) is methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate is CCCCNC(=O)C(=O)N[C@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate?
The InChIKey is WQANMOGTJYWHOW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-6-7-14-11(16)12(17)15-10(8-9(2)3)13(18)19-4/h9-10H,5-8H2,1-4H3,(H,14,16)(H,15,17)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate has a molecular weight of 272.34 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 59469735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).