4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid

C13H27NO3 — CID 103259123

IUPAC4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid
SMILESCCCCCC(C)(C)CNCC(O)CC(=O)O
InChIInChI=1S/C13H27NO3/c1-4-5-6-7-13(2,3)10-14-9-11(15)8-12(16)17/h11,14-15H,4-10H2,1-3H3,(H,16,17)
InChIKeyVZXSKIHGLYFFPG-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.02
Rot. Bonds10

About 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid

4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid (PubChem CID 103259123) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid
PubChem CID103259123
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid
SMILESCCCCCC(C)(C)CNCC(O)CC(=O)O
InChIInChI=1S/C13H27NO3/c1-4-5-6-7-13(2,3)10-14-9-11(15)8-12(16)17/h11,14-15H,4-10H2,1-3H3,(H,16,17)
InChIKeyVZXSKIHGLYFFPG-UHFFFAOYSA-N
XLogP2.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
3-hydroxy-10,10-dimethyltridecanoic acid
CID 139805418
5-(2-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147089
2,2-dimethyl-N-octadecyloctadecan-1-amine
CID 172556284
4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid
CID 139572669
3,3-dimethyloctanoic acid
CID 20501381
3-hydroxyoctanoic acid
CID 159718411
4-(decanoylamino)-3-hydroxybutanoic acid
CID 23163718
4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid
CID 106178195
2-(2,2-dimethylheptylamino)hexanoic acid
CID 103259108
3,3-dimethylnonanoic acid
CID 5282685
3-hydroxytetracosanoic acid
CID 5312781

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid (CID 103259123) is 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid is CCCCCC(C)(C)CNCC(O)CC(=O)O.
What is the InChIKey of 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid?
The InChIKey is VZXSKIHGLYFFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-5-6-7-13(2,3)10-14-9-11(15)8-12(16)17/h11,14-15H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid?
4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 103259123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).