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

C29H22F4N2O4 — CID 146566639

IUPAC(2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc(F)c(F)cc2OCC2CC2)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C29H22F4N2O4/c30-20-4-1-5-21(31)26(20)28(36)35-24(29(37)38)11-16-8-9-18(27-17(16)3-2-10-34-27)19-12-22(32)23(33)13-25(19)39-14-15-6-7-15/h1-5,8-10,12-13,15,24H,6-7,11,14H2,(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyBGXHVSKNGGMTQV-DEOSSOPVSA-N
MW538.50 g/mol
LogP5.67
Rot. Bonds9

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

(2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146566639) has the molecular formula C29H22F4N2O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146566639
Molecular FormulaC29H22F4N2O4
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC Name(2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc(F)c(F)cc2OCC2CC2)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C29H22F4N2O4/c30-20-4-1-5-21(31)26(20)28(36)35-24(29(37)38)11-16-8-9-18(27-17(16)3-2-10-34-27)19-12-22(32)23(33)13-25(19)39-14-15-6-7-15/h1-5,8-10,12-13,15,24H,6-7,11,14H2,(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyBGXHVSKNGGMTQV-DEOSSOPVSA-N
XLogP5.67
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146566639) is (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cc(F)c(F)cc2OCC2CC2)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is BGXHVSKNGGMTQV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H22F4N2O4/c30-20-4-1-5-21(31)26(20)28(36)35-24(29(37)38)11-16-8-9-18(27-17(16)3-2-10-34-27)19-12-22(32)23(33)13-25(19)39-14-15-6-7-15/h1-5,8-10,12-13,15,24H,6-7,11,14H2,(H,35,36)(H,37,38)/t24-/m0/s1.
What are the key properties of (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 538.50 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146566639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).