4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid

C15H21NO3 — CID 117412991

IUPAC4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(O)ccc2c1CCCCC2
InChIInChI=1S/C15H21NO3/c16-12(7-9-14(18)19)15-11-5-3-1-2-4-10(11)6-8-13(15)17/h6,8,12,17H,1-5,7,9,16H2,(H,18,19)
InChIKeyCTMHJAZVOOXRAV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.53
Rot. Bonds4

About 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid

4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid (PubChem CID 117412991) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid
PubChem CID117412991
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(O)ccc2c1CCCCC2
InChIInChI=1S/C15H21NO3/c16-12(7-9-14(18)19)15-11-5-3-1-2-4-10(11)6-8-13(15)17/h6,8,12,17H,1-5,7,9,16H2,(H,18,19)
InChIKeyCTMHJAZVOOXRAV-UHFFFAOYSA-N
XLogP2.53
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117376407
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
4-amino-4-(1,2,3,4-tetrahydroacridin-9-yl)butanoic acid
CID 155146633
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985
(5S)-5-amino-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoic acid
CID 28931166
4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 142874323
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
2-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 142761664
4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117350552
3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
CID 117373977

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid?
The IUPAC name of 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid (CID 117412991) is 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid is NC(CCC(=O)O)c1c(O)ccc2c1CCCCC2.
What is the InChIKey of 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid?
The InChIKey is CTMHJAZVOOXRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c16-12(7-9-14(18)19)15-11-5-3-1-2-4-10(11)6-8-13(15)17/h6,8,12,17H,1-5,7,9,16H2,(H,18,19).
What are the key properties of 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid?
4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid is sourced from PubChem (CID 117412991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).