5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid

C12H22N2O4 — CID 112547775

IUPAC5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)C1(N)CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(10(15)16)3-2-6-14-11(17)12(13)4-7-18-8-5-12/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeySUIPSABZIZBVTD-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.11
Rot. Bonds6

About 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid

5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 112547775) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid
PubChem CID112547775
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)C1(N)CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(10(15)16)3-2-6-14-11(17)12(13)4-7-18-8-5-12/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeySUIPSABZIZBVTD-UHFFFAOYSA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-aminocyclopentanecarbonyl)amino]-2-methylpentanoic acid
CID 112547802
4-amino-N-butyloxane-4-carboxamide
CID 115293500
4-amino-N-(2-aminoethyl)oxane-4-carboxamide
CID 115294627
5-[(1-amino-3-methylcyclohexanecarbonyl)amino]-2-methylpentanoic acid
CID 112547772
7-[(4-aminooxane-4-carbonyl)amino]heptanoic acid
CID 115294507
4-[(4-aminooxane-4-carbonyl)amino]-2,2-dimethylbutanoic acid
CID 114285703
2-methyl-5-[(1-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 106826432
5-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-2-methylpentanoic acid
CID 104685703
4-amino-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 115293654
4-amino-N-[3-oxo-3-(propan-2-ylamino)propyl]oxane-4-carboxamide
CID 112704033
1-amino-N-(4-methylpentyl)cyclobutane-1-carboxamide
CID 81172040
3-amino-N-(3-methylbutyl)oxolane-3-carboxamide
CID 64892075

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid (CID 112547775) is 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)C1(N)CCOCC1)C(=O)O.
What is the InChIKey of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is SUIPSABZIZBVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(10(15)16)3-2-6-14-11(17)12(13)4-7-18-8-5-12/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid?
5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 112547775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).