2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid

C20H17NO3 — CID 853686

IUPAC2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccccc1C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C20H17NO3/c1-13(15-12-6-8-14-7-2-3-9-16(14)15)21-19(22)17-10-4-5-11-18(17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyZEKKAEAOTSMLNW-ZDUSSCGKSA-N
MW319.36 g/mol
LogP4.03
Rot. Bonds4

About 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid

2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid (PubChem CID 853686) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
PubChem CID853686
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccccc1C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C20H17NO3/c1-13(15-12-6-8-14-7-2-3-9-16(14)15)21-19(22)17-10-4-5-11-18(17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyZEKKAEAOTSMLNW-ZDUSSCGKSA-N
XLogP4.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid (CID 853686) is 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid is C[C@H](NC(=O)c1ccccc1C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid?
The InChIKey is ZEKKAEAOTSMLNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13(15-12-6-8-14-7-2-3-9-16(14)15)21-19(22)17-10-4-5-11-18(17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid?
2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 853686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).