2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

C12H24N2O4 — CID 62996165

IUPAC2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOCCCN(C)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-12(2,3)9(10(15)16)13-11(17)14(4)7-6-8-18-5/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16)
InChIKeyXVNHWQSNOWJPBH-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.16
Rot. Bonds6

About 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 62996165) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID62996165
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOCCCN(C)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-12(2,3)9(10(15)16)13-11(17)14(4)7-6-8-18-5/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16)
InChIKeyXVNHWQSNOWJPBH-UHFFFAOYSA-N
XLogP1.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61196070
(2S)-3-hydroxy-2-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62996884
(2R)-3,3-dimethyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]butanoic acid
CID 103955197
(2R)-2-[[3-methoxypropyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566916
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927908
(2R)-3,3-dimethyl-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 103927599
(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 107839821
(2R)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010163
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
5-methoxy-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 81085427
(2R)-2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927982
5-methoxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]pentanoic acid
CID 81081490

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (CID 62996165) is 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is COCCCN(C)C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is XVNHWQSNOWJPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)9(10(15)16)13-11(17)14(4)7-6-8-18-5/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62996165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).