3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid

C21H19NO4S — CID 23556561

IUPAC3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
SMILESCc1ccccc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C21H19NO4S/c1-13-6-2-5-9-17(13)22-21(26)16-12-18(27-11-10-19(23)24)14-7-3-4-8-15(14)20(16)25/h2-9,12,25H,10-11H2,1H3,(H,22,26)(H,23,24)
InChIKeyGIDPEEBXCANHIE-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.67
Rot. Bonds6

About 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid

3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid (PubChem CID 23556561) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
PubChem CID23556561
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
SMILESCc1ccccc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C21H19NO4S/c1-13-6-2-5-9-17(13)22-21(26)16-12-18(27-11-10-19(23)24)14-7-3-4-8-15(14)20(16)25/h2-9,12,25H,10-11H2,1H3,(H,22,26)(H,23,24)
InChIKeyGIDPEEBXCANHIE-UHFFFAOYSA-N
XLogP4.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxy-4-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20719420
4-benzylsulfanyl-1-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 54499708
[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] N-propan-2-ylcarbamate
CID 59938515
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
CID 58994736
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
2-amino-N-(2-methylphenyl)quinoline-4-carboxamide
CID 62154395
N-(2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 769490
2,5-dimethyl-N-(2-methylphenyl)benzamide
CID 925354
3-hydroxy-2-methyl-N-(2-methylphenyl)benzamide
CID 82786919
N-(2-methylphenyl)-2-(propan-2-ylamino)benzamide
CID 63107622
2-[2-[(2-methylphenyl)carbamoyl]phenyl]benzoic acid
CID 777419

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid (CID 23556561) is 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid is Cc1ccccc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O.
What is the InChIKey of 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
The InChIKey is GIDPEEBXCANHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-6-2-5-9-17(13)22-21(26)16-12-18(27-11-10-19(23)24)14-7-3-4-8-15(14)20(16)25/h2-9,12,25H,10-11H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid has a molecular weight of 381.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 23556561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).