(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

C30H28F2N2O6 — CID 146566640

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C30H28F2N2O6/c1-4-40-16-17-13-24(38-2)26(25(14-17)39-3)20-11-10-18(19-7-6-12-33-28(19)20)15-23(30(36)37)34-29(35)27-21(31)8-5-9-22(27)32/h5-14,23H,4,15-16H2,1-3H3,(H,34,35)(H,36,37)/t23-/m0/s1
InChIKeyGENPNRDUJQFGDS-QHCPKHFHSA-N
MW550.56 g/mol
LogP5.16
Rot. Bonds11

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (PubChem CID 146566640) has the molecular formula C30H28F2N2O6 and a molecular weight of 550.56 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
PubChem CID146566640
Molecular FormulaC30H28F2N2O6
Molecular Weight550.56 g/mol
Exact Mass550.19
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(OC)c1
InChIInChI=1S/C30H28F2N2O6/c1-4-40-16-17-13-24(38-2)26(25(14-17)39-3)20-11-10-18(19-7-6-12-33-28(19)20)15-23(30(36)37)34-29(35)27-21(31)8-5-9-22(27)32/h5-14,23H,4,15-16H2,1-3H3,(H,34,35)(H,36,37)/t23-/m0/s1
InChIKeyGENPNRDUJQFGDS-QHCPKHFHSA-N
XLogP5.16
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (CID 146566640) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(OC)c1.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
The InChIKey is GENPNRDUJQFGDS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28F2N2O6/c1-4-40-16-17-13-24(38-2)26(25(14-17)39-3)20-11-10-18(19-7-6-12-33-28(19)20)15-23(30(36)37)34-29(35)27-21(31)8-5-9-22(27)32/h5-14,23H,4,15-16H2,1-3H3,(H,34,35)(H,36,37)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid has a molecular weight of 550.56 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).