(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

C29H21F2N3O4 — CID 146567012

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)cc2ccccc21
InChIInChI=1S/C29H21F2N3O4/c1-34-24-10-3-2-6-17(24)14-20(28(34)36)19-12-11-16(18-7-5-13-32-26(18)19)15-23(29(37)38)33-27(35)25-21(30)8-4-9-22(25)31/h2-14,23H,15H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
InChIKeyGRYNADXHTGBLAW-QHCPKHFHSA-N
MW513.50 g/mol
LogP4.46
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146567012) has the molecular formula C29H21F2N3O4 and a molecular weight of 513.50 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146567012
Molecular FormulaC29H21F2N3O4
Molecular Weight513.50 g/mol
Exact Mass513.15
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)cc2ccccc21
InChIInChI=1S/C29H21F2N3O4/c1-34-24-10-3-2-6-17(24)14-20(28(34)36)19-12-11-16(18-7-5-13-32-26(18)19)15-23(29(37)38)33-27(35)25-21(30)8-4-9-22(25)31/h2-14,23H,15H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
InChIKeyGRYNADXHTGBLAW-QHCPKHFHSA-N
XLogP4.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146567012) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is Cn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)cc2ccccc21.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is GRYNADXHTGBLAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H21F2N3O4/c1-34-24-10-3-2-6-17(24)14-20(28(34)36)19-12-11-16(18-7-5-13-32-26(18)19)15-23(29(37)38)33-27(35)25-21(30)8-4-9-22(25)31/h2-14,23H,15H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 513.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).