butyl 3-amino-4-hydroxybutanoate

C8H17NO3 — CID 87601141

IUPACbutyl 3-amino-4-hydroxybutanoate
SMILESCCCCOC(=O)CC(N)CO
InChIInChI=1S/C8H17NO3/c1-2-3-4-12-8(11)5-7(9)6-10/h7,10H,2-6,9H2,1H3
InChIKeyGJHIQEPVLSDNPX-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.04
Rot. Bonds6

About butyl 3-amino-4-hydroxybutanoate

butyl 3-amino-4-hydroxybutanoate (PubChem CID 87601141) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is butyl 3-amino-4-hydroxybutanoate.

Molecular Properties

Compound Namebutyl 3-amino-4-hydroxybutanoate
PubChem CID87601141
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namebutyl 3-amino-4-hydroxybutanoate
SMILESCCCCOC(=O)CC(N)CO
InChIInChI=1S/C8H17NO3/c1-2-3-4-12-8(11)5-7(9)6-10/h7,10H,2-6,9H2,1H3
InChIKeyGJHIQEPVLSDNPX-UHFFFAOYSA-N
XLogP0.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87883876
butyl 3-dodecylheptadecanoate
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butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate
CID 118899192
butyl butanoate;propane-1,2-diol
CID 159909381
butyl 3-amino-4-phenylbutanoate
CID 147090513
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
dibutyl 2-bromobutanedioate
CID 45116964
(2S)-2-amino-3-butoxypropan-1-ol
CID 89011091
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl 4,6-diaminohexanoate
CID 87271987
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
dibutyl heptadecanedioate
CID 87117348

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-4-hydroxybutanoate?
The IUPAC name of butyl 3-amino-4-hydroxybutanoate (CID 87601141) is butyl 3-amino-4-hydroxybutanoate.
What is the SMILES notation for butyl 3-amino-4-hydroxybutanoate?
The canonical SMILES for butyl 3-amino-4-hydroxybutanoate is CCCCOC(=O)CC(N)CO.
What is the InChIKey of butyl 3-amino-4-hydroxybutanoate?
The InChIKey is GJHIQEPVLSDNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-2-3-4-12-8(11)5-7(9)6-10/h7,10H,2-6,9H2,1H3.
What are the key properties of butyl 3-amino-4-hydroxybutanoate?
butyl 3-amino-4-hydroxybutanoate has a molecular weight of 175.23 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-4-hydroxybutanoate is sourced from PubChem (CID 87601141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).