3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid

C15H29NO3 — CID 106021463

IUPAC3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
SMILESCCCCC(CCC)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-6-8-10-11(9-7-2)16-13(17)12(14(18)19)15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyXDEJQLOSFMBALH-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.21
Rot. Bonds8

About 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid

3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid (PubChem CID 106021463) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
PubChem CID106021463
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
SMILESCCCCC(CCC)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO3/c1-6-8-10-11(9-7-2)16-13(17)12(14(18)19)15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyXDEJQLOSFMBALH-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416
(2R)-2-amino-N-octan-4-ylbutanamide
CID 104878219
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
2-(ethylamino)-2-methyl-N-octan-4-ylpropanamide
CID 114138368
2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid
CID 106020545
N-octan-4-ylpentanamide
CID 91803774
2,2-dimethylheptan-3-ylcarbamic acid
CID 175434707
2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 106019803
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
5-amino-2-methyl-N-octan-4-ylpentanamide
CID 106025739

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid (CID 106021463) is 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid is CCCCC(CCC)NC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid?
The InChIKey is XDEJQLOSFMBALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-6-8-10-11(9-7-2)16-13(17)12(14(18)19)15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid has a molecular weight of 271.40 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid is sourced from PubChem (CID 106021463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).