2,2-dimethyl-3-(octan-2-ylamino)propanoic acid

C13H27NO2 — CID 79623645

IUPAC2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
SMILESCCCCCCC(C)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-5-6-7-8-9-11(2)14-10-13(3,4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyFCMJEOZQSKLFSP-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.05
Rot. Bonds9

About 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid

2,2-dimethyl-3-(octan-2-ylamino)propanoic acid (PubChem CID 79623645) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
PubChem CID79623645
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
SMILESCCCCCCC(C)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-5-6-7-8-9-11(2)14-10-13(3,4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyFCMJEOZQSKLFSP-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-(octan-2-ylamino)propanoic 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

methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
2-methyl-1-[[(2R)-nonan-2-yl]amino]propan-2-ol
CID 98118384
N-(2,2,2-trifluoroethyl)nonan-2-amine
CID 43129666
N-(2-methoxy-2-methylpropyl)nonan-2-amine
CID 104759526
1-(octan-2-ylamino)-2-phenylpropan-2-ol
CID 62373527
3-[1-(diethylamino)propan-2-ylamino]-2,2-dimethylpropanoic acid
CID 79623860
1-(heptan-2-ylamino)-2,3-dimethylpentan-2-ol
CID 115719513
N-[2-methyl-1-(nonan-2-ylamino)propan-2-yl]methanesulfonamide
CID 63858933
2-methyl-2-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 62821500
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid (CID 79623645) is 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid is CCCCCCC(C)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid?
The InChIKey is FCMJEOZQSKLFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-6-7-8-9-11(2)14-10-13(3,4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid?
2,2-dimethyl-3-(octan-2-ylamino)propanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(octan-2-ylamino)propanoic acid is sourced from PubChem (CID 79623645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).