(2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid

C26H27FN4O4 — CID 68975852

IUPAC(2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCC4)cn2)C(=O)O)c(F)c1
InChIInChI=1S/C26H27FN4O4/c1-16-4-9-21(22(27)13-16)25(32)31-23(26(33)34)14-19-7-8-20(15-29-19)35-12-10-18-6-5-17-3-2-11-28-24(17)30-18/h4-9,13,15,23H,2-3,10-12,14H2,1H3,(H,28,30)(H,31,32)(H,33,34)/t23-/m0/s1
InChIKeyZBDMPOHWXJXJJE-QHCPKHFHSA-N
MW478.52 g/mol
LogP3.33
Rot. Bonds9

About (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid

(2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (PubChem CID 68975852) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
PubChem CID68975852
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name(2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCC4)cn2)C(=O)O)c(F)c1
InChIInChI=1S/C26H27FN4O4/c1-16-4-9-21(22(27)13-16)25(32)31-23(26(33)34)14-19-7-8-20(15-29-19)35-12-10-18-6-5-17-3-2-11-28-24(17)30-18/h4-9,13,15,23H,2-3,10-12,14H2,1H3,(H,28,30)(H,31,32)(H,33,34)/t23-/m0/s1
InChIKeyZBDMPOHWXJXJJE-QHCPKHFHSA-N
XLogP3.33
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (CID 68975852) is (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCC4)cn2)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
The InChIKey is ZBDMPOHWXJXJJE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-16-4-9-21(22(27)13-16)25(32)31-23(26(33)34)14-19-7-8-20(15-29-19)35-12-10-18-6-5-17-3-2-11-28-24(17)30-18/h4-9,13,15,23H,2-3,10-12,14H2,1H3,(H,28,30)(H,31,32)(H,33,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
(2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid has a molecular weight of 478.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-4-methylbenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 68975852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).