2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid

C13H27NO2 — CID 62271230

IUPAC2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid
SMILESCCCCCN(CC(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C13H27NO2/c1-6-7-8-9-14(11(2)3)10-13(4,5)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyHLLFNUNQJLOLPF-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.00
Rot. Bonds8

About 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid

2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid (PubChem CID 62271230) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid
PubChem CID62271230
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid
SMILESCCCCCN(CC(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C13H27NO2/c1-6-7-8-9-14(11(2)3)10-13(4,5)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyHLLFNUNQJLOLPF-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one
CID 66452724
2,2,3-trimethyl-1-N-pentyl-1-N-propan-2-ylbutane-1,3-diamine
CID 65267034
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
2-methyl-1-N-pentyl-1-N-propan-2-ylbutane-1,2-diamine
CID 79811282
2-methyl-2-[[pentyl(propan-2-yl)amino]methyl]butanal
CID 62276624
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
2-ethyl-1-N-pentyl-1-N-propan-2-ylbutane-1,2-diamine
CID 79812309
(2S)-2-(didecylamino)propanoic acid
CID 54553800
2-[di(undecyl)amino]propanoic acid
CID 101313686
2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid
CID 62272669
1-[pentyl(propan-2-yl)amino]pentan-2-one
CID 62043113
2-methyl-3-[pentyl(propan-2-yl)amino]-2-(propylamino)propan-1-ol
CID 64826760

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid (CID 62271230) is 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid is CCCCCN(CC(C)(C)C(=O)O)C(C)C.
What is the InChIKey of 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid?
The InChIKey is HLLFNUNQJLOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-7-8-9-14(11(2)3)10-13(4,5)12(15)16/h11H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid?
2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 62271230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).