3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid

C12H21NO4 — CID 110835666

IUPAC3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
SMILESCC1CC(C(=O)N(C)C(C)CC(=O)O)CCO1
InChIInChI=1S/C12H21NO4/c1-8(6-11(14)15)13(3)12(16)10-4-5-17-9(2)7-10/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyINHAUQMRHVENHN-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds4

About 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid

3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid (PubChem CID 110835666) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
PubChem CID110835666
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
SMILESCC1CC(C(=O)N(C)C(C)CC(=O)O)CCO1
InChIInChI=1S/C12H21NO4/c1-8(6-11(14)15)13(3)12(16)10-4-5-17-9(2)7-10/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyINHAUQMRHVENHN-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
CID 110835660
2-methyloxane-4-carboxylic acid
CID 3729256
3-[methyl(4-methylpentan-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550328
4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
CID 120516078
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412
ethyl 2-methyloxane-4-carboxylate
CID 131105017
3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551106
(2R)-2-methylbutanoic acid;2-methyloxetane
CID 70383358
3-methylbutanoic acid;2-methyloxolane
CID 130176463
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyloxolane-3-carboxamide
CID 76987480
2-[4-[[methyl-(2-methyloxane-4-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120538058
2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110835687

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid (CID 110835666) is 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid is CC1CC(C(=O)N(C)C(C)CC(=O)O)CCO1.
What is the InChIKey of 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
The InChIKey is INHAUQMRHVENHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(6-11(14)15)13(3)12(16)10-4-5-17-9(2)7-10/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110835666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).