(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid

C25H23Cl2N3O4 — CID 24864720

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H23Cl2N3O4/c26-19-4-1-5-20(27)22(19)24(31)30-21(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-28-23(16)29-17/h1,4-11,21H,2-3,12-14H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyFSRSBYWAEAWOIB-NRFANRHFSA-N
MW500.38 g/mol
LogP4.75
Rot. Bonds8

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 24864720) has the molecular formula C25H23Cl2N3O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID24864720
Molecular FormulaC25H23Cl2N3O4
Molecular Weight500.38 g/mol
Exact Mass499.11
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H23Cl2N3O4/c26-19-4-1-5-20(27)22(19)24(31)30-21(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-28-23(16)29-17/h1,4-11,21H,2-3,12-14H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyFSRSBYWAEAWOIB-NRFANRHFSA-N
XLogP4.75
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid (CID 24864720) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is FSRSBYWAEAWOIB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4/c26-19-4-1-5-20(27)22(19)24(31)30-21(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-28-23(16)29-17/h1,4-11,21H,2-3,12-14H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 500.38 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 24864720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).