3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid

C12H23NO3 — CID 115186289

IUPAC3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
SMILESCCCCCN(C)C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-13(4)11(14)10(9(2)3)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyUMYJSFCYLYYEOZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.99
Rot. Bonds7

About 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid

3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid (PubChem CID 115186289) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
PubChem CID115186289
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
SMILESCCCCCN(C)C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-13(4)11(14)10(9(2)3)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyUMYJSFCYLYYEOZ-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 3-methyl-2-[methyl(pentyl)carbamoyl]butanoate
CID 115188093
3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid
CID 115164692
(2R,3S)-2,3-dihydroxy-N-methyl-N-pentylbutanamide
CID 143155247
N-butyl-N,2-dimethylpropanamide
CID 21413636
4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497775
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
CID 87219265
N-methyl-N-pentyl-2-phenylpropanamide
CID 90809964
4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
CID 139889658
N,2-dimethyl-3-(methylamino)-N-pentylpropanamide
CID 79195913
hexadecyl(methyl)carbamic acid
CID 15173799
3-amino-2-hydroxy-N-methyl-N-pentylpropanamide
CID 115180815
N,N'-diheptyl-2-methoxy-N,N'-dimethylpropanediamide
CID 614798

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid (CID 115186289) is 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid is CCCCCN(C)C(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid?
The InChIKey is UMYJSFCYLYYEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-6-7-8-13(4)11(14)10(9(2)3)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid?
3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid is sourced from PubChem (CID 115186289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).