3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid

C14H28N2O3 — CID 64700091

IUPAC3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
SMILESCCCCCCC(C)NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-6-7-8-9-11(2)15-13(19)16-14(3,4)10-12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyRRAAZOZPGQVKNP-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.90
Rot. Bonds9

About 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid

3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid (PubChem CID 64700091) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
PubChem CID64700091
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
SMILESCCCCCCC(C)NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-6-7-8-9-11(2)15-13(19)16-14(3,4)10-12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyRRAAZOZPGQVKNP-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 114143104
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64701267
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
1-ethyl-3-octan-2-ylurea
CID 56827686
4-(hexan-2-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001833
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
3-amino-3-methyl-N-octan-2-ylbutanamide
CID 64684049
3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 79801292
5-(tert-butylcarbamoylamino)hexanoic acid
CID 82854644
3-hydroxy-N-octadecan-2-ylhexadecanamide
CID 174499474
3-methylnonadecanoic acid
CID 13392624

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid (CID 64700091) is 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid is CCCCCCC(C)NC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is RRAAZOZPGQVKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-6-7-8-9-11(2)15-13(19)16-14(3,4)10-12(17)18/h11H,5-10H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid?
3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 64700091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).