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

C24H23ClN4O5 — CID 25026738

IUPAC(2S)-2-[(3-chloropyridine-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)c1ccncc1Cl
InChIInChI=1S/C24H23ClN4O5/c25-19-14-26-9-7-18(19)23(30)29-20(24(31)32)13-15-1-4-17(5-2-15)33-11-8-16-3-6-21-22(28-16)27-10-12-34-21/h1-7,9,14,20H,8,10-13H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyNHAKTQTZHOLXRL-FQEVSTJZSA-N
MW482.92 g/mol
LogP2.98
Rot. Bonds9

About (2S)-2-[(3-chloropyridine-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-chloropyridine-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 25026738) has the molecular formula C24H23ClN4O5 and a molecular weight of 482.92 g/mol. Its IUPAC name is (2S)-2-[(3-chloropyridine-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-chloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
PubChem CID25026738
Molecular FormulaC24H23ClN4O5
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Name(2S)-2-[(3-chloropyridine-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)c1ccncc1Cl
InChIInChI=1S/C24H23ClN4O5/c25-19-14-26-9-7-18(19)23(30)29-20(24(31)32)13-15-1-4-17(5-2-15)33-11-8-16-3-6-21-22(28-16)27-10-12-34-21/h1-7,9,14,20H,8,10-13H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyNHAKTQTZHOLXRL-FQEVSTJZSA-N
XLogP2.98
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3-chloropyridine-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-chloropyridine-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-chloropyridine-4-carbonyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (CID 25026738) is (2S)-2-[(3-chloropyridine-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-chloropyridine-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-chloropyridine-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)c1ccncc1Cl.
What is the InChIKey of (2S)-2-[(3-chloropyridine-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 NHAKTQTZHOLXRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23ClN4O5/c25-19-14-26-9-7-18(19)23(30)29-20(24(31)32)13-15-1-4-17(5-2-15)33-11-8-16-3-6-21-22(28-16)27-10-12-34-21/h1-7,9,14,20H,8,10-13H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3-chloropyridine-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-chloropyridine-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 482.92 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloropyridine-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 25026738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).