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

C27H29FN4O4 — CID 68899639

IUPAC(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
SMILESCCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O
InChIInChI=1S/C27H29FN4O4/c1-2-17-14-19(28)6-10-23(17)26(33)32-24(27(34)35)15-21-8-9-22(16-30-21)36-13-11-20-7-5-18-4-3-12-29-25(18)31-20/h5-10,14,16,24H,2-4,11-13,15H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t24-/m0/s1
InChIKeyMOGOYDFBDXMRLS-DEOSSOPVSA-N
MW492.55 g/mol
LogP3.58
Rot. Bonds10

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

(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (PubChem CID 68899639) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-4-fluorobenzoyl)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-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
PubChem CID68899639
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
SMILESCCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O
InChIInChI=1S/C27H29FN4O4/c1-2-17-14-19(28)6-10-23(17)26(33)32-24(27(34)35)15-21-8-9-22(16-30-21)36-13-11-20-7-5-18-4-3-12-29-25(18)31-20/h5-10,14,16,24H,2-4,11-13,15H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t24-/m0/s1
InChIKeyMOGOYDFBDXMRLS-DEOSSOPVSA-N
XLogP3.58
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-ethyl-4-fluorobenzoyl)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-ethyl-4-fluorobenzoyl)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-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid (CID 68899639) is (2S)-2-[(2-ethyl-4-fluorobenzoyl)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-ethyl-4-fluorobenzoyl)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-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
The InChIKey is MOGOYDFBDXMRLS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-2-17-14-19(28)6-10-23(17)26(33)32-24(27(34)35)15-21-8-9-22(16-30-21)36-13-11-20-7-5-18-4-3-12-29-25(18)31-20/h5-10,14,16,24H,2-4,11-13,15H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid?
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid has a molecular weight of 492.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 68899639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).