propyl 2-(butylamino)-2-oxoacetate

C9H17NO3 — CID 6420822

IUPACpropyl 2-(butylamino)-2-oxoacetate
SMILESCCCCNC(=O)C(=O)OCCC
InChIInChI=1S/C9H17NO3/c1-3-5-6-10-8(11)9(12)13-7-4-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyVJBCHDVAKITQHJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.86
Rot. Bonds5

About propyl 2-(butylamino)-2-oxoacetate

propyl 2-(butylamino)-2-oxoacetate (PubChem CID 6420822) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is propyl 2-(butylamino)-2-oxoacetate.

Molecular Properties

Compound Namepropyl 2-(butylamino)-2-oxoacetate
PubChem CID6420822
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namepropyl 2-(butylamino)-2-oxoacetate
SMILESCCCCNC(=O)C(=O)OCCC
InChIInChI=1S/C9H17NO3/c1-3-5-6-10-8(11)9(12)13-7-4-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyVJBCHDVAKITQHJ-UHFFFAOYSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 propyl 2-(butylamino)-2-oxoacetate?
The IUPAC name of propyl 2-(butylamino)-2-oxoacetate (CID 6420822) is propyl 2-(butylamino)-2-oxoacetate.
What is the SMILES notation for propyl 2-(butylamino)-2-oxoacetate?
The canonical SMILES for propyl 2-(butylamino)-2-oxoacetate is CCCCNC(=O)C(=O)OCCC.
What is the InChIKey of propyl 2-(butylamino)-2-oxoacetate?
The InChIKey is VJBCHDVAKITQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-6-10-8(11)9(12)13-7-4-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of propyl 2-(butylamino)-2-oxoacetate?
propyl 2-(butylamino)-2-oxoacetate has a molecular weight of 187.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(butylamino)-2-oxoacetate is sourced from PubChem (CID 6420822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).