4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid

C16H23NO3 — CID 82312859

IUPAC4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H23NO3/c18-15(11-17-9-3-6-16(19)20)14-8-7-12-4-1-2-5-13(12)10-14/h7-8,10,15,17-18H,1-6,9,11H2,(H,19,20)
InChIKeyORSNQUCRWWBKDY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.05
Rot. Bonds7

About 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid

4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid (PubChem CID 82312859) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid
PubChem CID82312859
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H23NO3/c18-15(11-17-9-3-6-16(19)20)14-8-7-12-4-1-2-5-13(12)10-14/h7-8,10,15,17-18H,1-6,9,11H2,(H,19,20)
InChIKeyORSNQUCRWWBKDY-UHFFFAOYSA-N
XLogP2.05
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.05
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

4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
N-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 82116189
2-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid
CID 82312862
N-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]methanesulfonamide
CID 82123649
N-[2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]-2,2-dimethylpropanamide
CID 82121740
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]butanamide
CID 54937560
2-(butan-2-ylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol;hydrochloride
CID 3029491
5-(2,3-dihydro-1H-inden-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348874
sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate
CID 23703653
4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
CID 23352610

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid (CID 82312859) is 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid is O=C(O)CCCNCC(O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid?
The InChIKey is ORSNQUCRWWBKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15(11-17-9-3-6-16(19)20)14-8-7-12-4-1-2-5-13(12)10-14/h7-8,10,15,17-18H,1-6,9,11H2,(H,19,20).
What are the key properties of 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid?
4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid is sourced from PubChem (CID 82312859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).