3-butoxycarbonylimino-2-methylpentanoic acid

C11H19NO4 — CID 123360547

IUPAC3-butoxycarbonylimino-2-methylpentanoic acid
SMILESCCCCOC(=O)N=C(CC)C(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-4-6-7-16-11(15)12-9(5-2)8(3)10(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyUKSSSDMGRQVFSZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.49
Rot. Bonds6

About 3-butoxycarbonylimino-2-methylpentanoic acid

3-butoxycarbonylimino-2-methylpentanoic acid (PubChem CID 123360547) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-butoxycarbonylimino-2-methylpentanoic acid.

Molecular Properties

Compound Name3-butoxycarbonylimino-2-methylpentanoic acid
PubChem CID123360547
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-butoxycarbonylimino-2-methylpentanoic acid
SMILESCCCCOC(=O)N=C(CC)C(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-4-6-7-16-11(15)12-9(5-2)8(3)10(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyUKSSSDMGRQVFSZ-UHFFFAOYSA-N
XLogP2.49
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-butoxycarbonylimino-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 56631024
(5-Hydroxy-2-methyl-1-oxo-1-propan-2-yloxypentan-3-ylidene)carbamic acid
CID 90831307
3-Tert-butylimino-2-methylpentanoic acid
CID 91075062
4,4-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91507469
2-(3-Methoxy-3-oxopropyl)imino-4-methylpentanoic acid
CID 101117454
4-[(2-Methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 159246381

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonylimino-2-methylpentanoic acid?
The IUPAC name of 3-butoxycarbonylimino-2-methylpentanoic acid (CID 123360547) is 3-butoxycarbonylimino-2-methylpentanoic acid.
What is the SMILES notation for 3-butoxycarbonylimino-2-methylpentanoic acid?
The canonical SMILES for 3-butoxycarbonylimino-2-methylpentanoic acid is CCCCOC(=O)N=C(CC)C(C)C(=O)O.
What is the InChIKey of 3-butoxycarbonylimino-2-methylpentanoic acid?
The InChIKey is UKSSSDMGRQVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-6-7-16-11(15)12-9(5-2)8(3)10(13)14/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-butoxycarbonylimino-2-methylpentanoic acid?
3-butoxycarbonylimino-2-methylpentanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonylimino-2-methylpentanoic acid is sourced from PubChem (CID 123360547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).