(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid

C24H22Cl2N4O5 — CID 25026735

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N4O5/c25-17-12-27-13-18(26)21(17)23(31)30-19(24(32)33)11-14-1-4-16(5-2-14)34-9-7-15-3-6-20-22(29-15)28-8-10-35-20/h1-6,12-13,19H,7-11H2,(H,28,29)(H,30,31)(H,32,33)/t19-/m0/s1
InChIKeyFNPKYLYRAZVDIQ-IBGZPJMESA-N
MW517.37 g/mol
LogP3.63
Rot. Bonds9

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (PubChem CID 25026735) has the molecular formula C24H22Cl2N4O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
PubChem CID25026735
Molecular FormulaC24H22Cl2N4O5
Molecular Weight517.37 g/mol
Exact Mass516.10
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N4O5/c25-17-12-27-13-18(26)21(17)23(31)30-19(24(32)33)11-14-1-4-16(5-2-14)34-9-7-15-3-6-20-22(29-15)28-8-10-35-20/h1-6,12-13,19H,7-11H2,(H,28,29)(H,30,31)(H,32,33)/t19-/m0/s1
InChIKeyFNPKYLYRAZVDIQ-IBGZPJMESA-N
XLogP3.63
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (CID 25026735) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is FNPKYLYRAZVDIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22Cl2N4O5/c25-17-12-27-13-18(26)21(17)23(31)30-19(24(32)33)11-14-1-4-16(5-2-14)34-9-7-15-3-6-20-22(29-15)28-8-10-35-20/h1-6,12-13,19H,7-11H2,(H,28,29)(H,30,31)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 517.37 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25026735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).