2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid

C12H23NO5 — CID 114101634

IUPAC2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCOCC(CNC(=O)C(C(=O)O)C(C)(C)C)OC
InChIInChI=1S/C12H23NO5/c1-12(2,3)9(11(15)16)10(14)13-6-8(18-5)7-17-4/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyGDDMMBNVKNAFIU-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.51
Rot. Bonds7

About 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid

2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid (PubChem CID 114101634) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
PubChem CID114101634
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCOCC(CNC(=O)C(C(=O)O)C(C)(C)C)OC
InChIInChI=1S/C12H23NO5/c1-12(2,3)9(11(15)16)10(14)13-6-8(18-5)7-17-4/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyGDDMMBNVKNAFIU-UHFFFAOYSA-N
XLogP0.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536707
N-(2,3-dimethoxypropyl)-2-hydroxy-2-methylpropanamide
CID 106509940
tert-butyl N-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
2-[[3-(2-methoxyethylamino)-3-oxopropyl]carbamoyl]-3,3-dimethylbutanoic acid
CID 116537456
4-[(2-amino-3-methoxypropanoyl)amino]-3-methoxybutanoic acid
CID 103157306
3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
CID 116537477
2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid
CID 114101302
2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537018
5-(2,3-dimethoxypropylcarbamoylamino)hexanoic acid
CID 114101270
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
CID 116537377
3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid
CID 116537453
3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
CID 116537516

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid (CID 114101634) is 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid is COCC(CNC(=O)C(C(=O)O)C(C)(C)C)OC.
What is the InChIKey of 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
The InChIKey is GDDMMBNVKNAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-12(2,3)9(11(15)16)10(14)13-6-8(18-5)7-17-4/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 114101634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).