(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid

C30H22F2N2O4 — CID 146567033

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc2ccccc2cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C30H22F2N2O4/c1-38-26-16-18-7-3-2-6-17(18)14-22(26)21-12-11-19(20-8-5-13-33-28(20)21)15-25(30(36)37)34-29(35)27-23(31)9-4-10-24(27)32/h2-14,16,25H,15H2,1H3,(H,34,35)(H,36,37)/t25-/m0/s1
InChIKeyGPQZIPAUWVJSAE-VWLOTQADSA-N
MW512.51 g/mol
LogP5.77
Rot. Bonds7

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146567033) has the molecular formula C30H22F2N2O4 and a molecular weight of 512.51 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146567033
Molecular FormulaC30H22F2N2O4
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc2ccccc2cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=1S/C30H22F2N2O4/c1-38-26-16-18-7-3-2-6-17(18)14-22(26)21-12-11-19(20-8-5-13-33-28(20)21)15-25(30(36)37)34-29(35)27-23(31)9-4-10-24(27)32/h2-14,16,25H,15H2,1H3,(H,34,35)(H,36,37)/t25-/m0/s1
InChIKeyGPQZIPAUWVJSAE-VWLOTQADSA-N
XLogP5.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid (CID 146567033) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid is COc1cc2ccccc2cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is GPQZIPAUWVJSAE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H22F2N2O4/c1-38-26-16-18-7-3-2-6-17(18)14-22(26)21-12-11-19(20-8-5-13-33-28(20)21)15-25(30(36)37)34-29(35)27-23(31)9-4-10-24(27)32/h2-14,16,25H,15H2,1H3,(H,34,35)(H,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 512.51 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).