(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9891157
CID 9891157
CID 44472993
CID 44472993
CID 10347386
CID 10347386
CID 3132203
CID 3132203
CID 44352326
CID 44352326
CID 44352406
CID 44352406
CID 44352422
CID 44352422
CID 44352424
CID 44352424
CID 54755602
CID 54755602
CID 54755721
CID 54755721
CID 71280872
CID 71280872
CID 2872217
CID 2872217

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).