2-ethyl-2-(heptan-2-ylamino)butanoic acid

C13H27NO2 — CID 114996703

IUPAC2-ethyl-2-(heptan-2-ylamino)butanoic acid
SMILESCCCCCC(C)NC(CC)(CC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-5-8-9-10-11(4)14-13(6-2,7-3)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyTXZHPWKITBEMLF-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.19
Rot. Bonds9

About 2-ethyl-2-(heptan-2-ylamino)butanoic acid

2-ethyl-2-(heptan-2-ylamino)butanoic acid (PubChem CID 114996703) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-ethyl-2-(heptan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(heptan-2-ylamino)butanoic acid
PubChem CID114996703
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-ethyl-2-(heptan-2-ylamino)butanoic acid
SMILESCCCCCC(C)NC(CC)(CC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-5-8-9-10-11(4)14-13(6-2,7-3)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyTXZHPWKITBEMLF-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexan-2-ylamino)-2-propylpentanoic acid
CID 114999896
2-ethyl-2-(octan-3-ylamino)heptanoic acid
CID 118599680
2-(nonan-2-ylamino)propanoic acid
CID 61499682
2-ethyl-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]butanoic acid
CID 79810156
2-(heptan-2-ylamino)-2-methylbutan-1-ol
CID 111434889
2-methyl-2-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 62821500
2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
CID 79623645
2-ethyl-2-(pentan-3-ylamino)butanoic acid
CID 78969356
2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384
N-dodecan-2-ylpropanamide
CID 174988669
2-ethyl-4-methyl-2-(pentylamino)hexanoic acid
CID 114994123

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(heptan-2-ylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(heptan-2-ylamino)butanoic acid (CID 114996703) is 2-ethyl-2-(heptan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(heptan-2-ylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(heptan-2-ylamino)butanoic acid is CCCCCC(C)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(heptan-2-ylamino)butanoic acid?
The InChIKey is TXZHPWKITBEMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-8-9-10-11(4)14-13(6-2,7-3)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16).
What are the key properties of 2-ethyl-2-(heptan-2-ylamino)butanoic acid?
2-ethyl-2-(heptan-2-ylamino)butanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(heptan-2-ylamino)butanoic acid is sourced from PubChem (CID 114996703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).