(2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid

C37H44O6 — CID 178182940

IUPAC(2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid
SMILESCOc1ccc2c(CCCCCCCCCc3c([C@H](C)C(=O)O)ccc4cc(OC)ccc34)c([C@H](C)C(=O)O)ccc2c1
InChIInChI=1S/C37H44O6/c1-24(36(38)39)30-18-14-26-22-28(42-3)16-20-32(26)34(30)12-10-8-6-5-7-9-11-13-35-31(25(2)37(40)41)19-15-27-23-29(43-4)17-21-33(27)35/h14-25H,5-13H2,1-4H3,(H,38,39)(H,40,41)/t24-,25-/m0/s1
InChIKeyQAVJJWYUEBBILB-DQEYMECFSA-N
MW584.75 g/mol
LogP8.90
Rot. Bonds16

About (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid

(2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid (PubChem CID 178182940) has the molecular formula C37H44O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid
PubChem CID178182940
Molecular FormulaC37H44O6
Molecular Weight584.75 g/mol
Exact Mass584.31
IUPAC Name(2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid
SMILESCOc1ccc2c(CCCCCCCCCc3c([C@H](C)C(=O)O)ccc4cc(OC)ccc34)c([C@H](C)C(=O)O)ccc2c1
InChIInChI=1S/C37H44O6/c1-24(36(38)39)30-18-14-26-22-28(42-3)16-20-32(26)34(30)12-10-8-6-5-7-9-11-13-35-31(25(2)37(40)41)19-15-27-23-29(43-4)17-21-33(27)35/h14-25H,5-13H2,1-4H3,(H,38,39)(H,40,41)/t24-,25-/m0/s1
InChIKeyQAVJJWYUEBBILB-DQEYMECFSA-N
XLogP8.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 58.90
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

2-(4,6-dimethoxynaphthalen-1-yl)propanoic acid
CID 131855492
2-[4-[6-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]hexyl]phenyl]acetic acid
CID 19830792
9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
CID 22718042
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
6-methoxy-1-propan-2-yloxynaphthalene-2-carboxylic acid
CID 14256753
2-(1-ethyl-6-methoxyindol-3-yl)propanoic acid
CID 117122339
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid
CID 46782447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid (CID 178182940) is (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid is COc1ccc2c(CCCCCCCCCc3c([C@H](C)C(=O)O)ccc4cc(OC)ccc34)c([C@H](C)C(=O)O)ccc2c1.
What is the InChIKey of (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid?
The InChIKey is QAVJJWYUEBBILB-DQEYMECFSA-N. The full InChI is InChI=1S/C37H44O6/c1-24(36(38)39)30-18-14-26-22-28(42-3)16-20-32(26)34(30)12-10-8-6-5-7-9-11-13-35-31(25(2)37(40)41)19-15-27-23-29(43-4)17-21-33(27)35/h14-25H,5-13H2,1-4H3,(H,38,39)(H,40,41)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid?
(2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid has a molecular weight of 584.75 g/mol, XLogP of 8.90, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[9-[2-[(1S)-1-carboxyethyl]-6-methoxynaphthalen-1-yl]nonyl]-6-methoxynaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 178182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).