2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid

C10H21NO3 — CID 106158405

IUPAC2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid
SMILESCCC(NCCCC(C)CO)C(=O)O
InChIInChI=1S/C10H21NO3/c1-3-9(10(13)14)11-6-4-5-8(2)7-12/h8-9,11-12H,3-7H2,1-2H3,(H,13,14)
InChIKeyPWFASNGHPZSLJO-UHFFFAOYSA-N
MW203.28 g/mol
LogP0.85
Rot. Bonds8

About 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid

2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid (PubChem CID 106158405) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid
PubChem CID106158405
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid
SMILESCCC(NCCCC(C)CO)C(=O)O
InChIInChI=1S/C10H21NO3/c1-3-9(10(13)14)11-6-4-5-8(2)7-12/h8-9,11-12H,3-7H2,1-2H3,(H,13,14)
InChIKeyPWFASNGHPZSLJO-UHFFFAOYSA-N
XLogP0.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 50.85
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

N'-hydroxy-2-[(5-hydroxy-4-methylpentyl)amino]butanimidamide
CID 106161753
2-ethyl-N-(5-hydroxy-4-methylpentyl)butanamide
CID 103861792
2-methylhexanoic acid;2-methylhexan-1-ol
CID 91342233
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)propanamide
CID 106161371
2-[(5-hydroxy-4-methylpentyl)amino]-N-prop-2-ynylpropanamide
CID 106160085
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
2-ethyl-N-(5-hydroxy-4-methylpentyl)hexanamide
CID 113340854
2-(4-carboxyhexylamino)pentanedioic acid
CID 160711240
2-methyl-5-(nonan-2-ylamino)pentan-1-ol
CID 104862242
5-(butylamino)-2-methylpentan-1-ol
CID 106158336
2-(methylamino)-5-(propan-2-ylamino)pentanoic acid
CID 168758875

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid?
The IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid (CID 106158405) is 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid?
The canonical SMILES for 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid is CCC(NCCCC(C)CO)C(=O)O.
What is the InChIKey of 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid?
The InChIKey is PWFASNGHPZSLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3/c1-3-9(10(13)14)11-6-4-5-8(2)7-12/h8-9,11-12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid?
2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid has a molecular weight of 203.28 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid is sourced from PubChem (CID 106158405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).