6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid

C25H33NO5 — CID 70124712

IUPAC6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C25H33NO5/c27-16-21-13-19(9-11-23(21)28)24(29)15-26-22-10-8-18-7-6-17(12-20(18)14-22)4-2-1-3-5-25(30)31/h6-7,9,11-13,22,24,26-29H,1-5,8,10,14-16H2,(H,30,31)/t22-,24+/m0/s1
InChIKeyMRNDSXCUCVZBSD-LADGPHEKSA-N
MW427.54 g/mol
LogP3.25
Rot. Bonds11

About 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid

6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid (PubChem CID 70124712) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid
PubChem CID70124712
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C25H33NO5/c27-16-21-13-19(9-11-23(21)28)24(29)15-26-22-10-8-18-7-6-17(12-20(18)14-22)4-2-1-3-5-25(30)31/h6-7,9,11-13,22,24,26-29H,1-5,8,10,14-16H2,(H,30,31)/t22-,24+/m0/s1
InChIKeyMRNDSXCUCVZBSD-LADGPHEKSA-N
XLogP3.25
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid
CID 70125526
ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
CID 70125698
disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
CID 70126114
4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide
CID 70137458
ethyl 3-[(7S)-7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 57321067
2-[5-[1-hydroxy-2-[[(2S)-7-(3-hydroxypropyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]acetamide
CID 139752338
4-[2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
CID 123453655
2-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-piperidin-1-ylethanone
CID 70136211
2-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-morpholin-4-ylethanone
CID 70136733
(7S)-7-[[(2R)-2-hydroxy-2-phenylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10085243
2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 67686196
4-[2-[6-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 69445333

Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid?
The IUPAC name of 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid (CID 70124712) is 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid?
The canonical SMILES for 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid is O=C(O)CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2.
What is the InChIKey of 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid?
The InChIKey is MRNDSXCUCVZBSD-LADGPHEKSA-N. The full InChI is InChI=1S/C25H33NO5/c27-16-21-13-19(9-11-23(21)28)24(29)15-26-22-10-8-18-7-6-17(12-20(18)14-22)4-2-1-3-5-25(30)31/h6-7,9,11-13,22,24,26-29H,1-5,8,10,14-16H2,(H,30,31)/t22-,24+/m0/s1.
What are the key properties of 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid?
6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid has a molecular weight of 427.54 g/mol, XLogP of 3.25, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoic acid is sourced from PubChem (CID 70124712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).