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

C11H21NO4 — CID 116536707

IUPAC2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCOCCCNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-11(2,3)8(10(14)15)9(13)12-6-5-7-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyFLPCMFNVRIWQKP-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.89
Rot. Bonds6

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

2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid (PubChem CID 116536707) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
PubChem CID116536707
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCOCCCNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-11(2,3)8(10(14)15)9(13)12-6-5-7-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyFLPCMFNVRIWQKP-UHFFFAOYSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-methoxyethylamino)-3-oxopropyl]carbamoyl]-3,3-dimethylbutanoic acid
CID 116537456
(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 114101634
2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 81228082
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
CID 116537377
2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid
CID 43468233
2,2-dichloro-N-(3-methoxypropyl)acetamide
CID 3598343
N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 4152468
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
(2S)-2-amino-N-(3-methoxypropyl)-3-methylbutanamide
CID 22690621
(2S)-2-amino-N-(4-methoxybutyl)-3,3-dimethylbutanamide;hydrochloride
CID 119722377
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid (CID 116536707) is 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid is COCCCNC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
The InChIKey is FLPCMFNVRIWQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)8(10(14)15)9(13)12-6-5-7-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid?
2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).