(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid

C34H35FN2O4 — CID 170588229

IUPAC(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid
SMILESCc1cccc(F)c1C(=O)N[C@@H](Cc1cccc2c(-c3ccccc3OCCN3CCCCC3)cccc12)C(=O)O
InChIInChI=1S/C34H35FN2O4/c1-23-10-7-16-29(35)32(23)33(38)36-30(34(39)40)22-24-11-8-14-26-25(24)13-9-15-27(26)28-12-3-4-17-31(28)41-21-20-37-18-5-2-6-19-37/h3-4,7-17,30H,2,5-6,18-22H2,1H3,(H,36,38)(H,39,40)/t30-/m0/s1
InChIKeyZFUZTSDVUDDDQI-PMERELPUSA-N
MW554.66 g/mol
LogP6.24
Rot. Bonds10

About (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170588229) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid
PubChem CID170588229
Molecular FormulaC34H35FN2O4
Molecular Weight554.66 g/mol
Exact Mass554.26
IUPAC Name(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid
SMILESCc1cccc(F)c1C(=O)N[C@@H](Cc1cccc2c(-c3ccccc3OCCN3CCCCC3)cccc12)C(=O)O
InChIInChI=1S/C34H35FN2O4/c1-23-10-7-16-29(35)32(23)33(38)36-30(34(39)40)22-24-11-8-14-26-25(24)13-9-15-27(26)28-12-3-4-17-31(28)41-21-20-37-18-5-2-6-19-37/h3-4,7-17,30H,2,5-6,18-22H2,1H3,(H,36,38)(H,39,40)/t30-/m0/s1
InChIKeyZFUZTSDVUDDDQI-PMERELPUSA-N
XLogP6.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid (CID 170588229) is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid is Cc1cccc(F)c1C(=O)N[C@@H](Cc1cccc2c(-c3ccccc3OCCN3CCCCC3)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is ZFUZTSDVUDDDQI-PMERELPUSA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-23-10-7-16-29(35)32(23)33(38)36-30(34(39)40)22-24-11-8-14-26-25(24)13-9-15-27(26)28-12-3-4-17-31(28)41-21-20-37-18-5-2-6-19-37/h3-4,7-17,30H,2,5-6,18-22H2,1H3,(H,36,38)(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 554.66 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-(2-piperidin-1-ylethoxy)phenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170588229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).