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

C25H26N4O5 — CID 69170717

IUPAC(2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid
SMILESCc1cnccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)OCCN3)cc1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-16-15-26-10-8-20(16)23(30)29-22(25(31)32)14-17-2-5-19(6-3-17)33-12-9-18-4-7-21-24(28-18)34-13-11-27-21/h2-8,10,15,22,27H,9,11-14H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyMYJFDSBVUJRCRK-QFIPXVFZSA-N
MW462.51 g/mol
LogP2.64
Rot. Bonds9

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

(2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid (PubChem CID 69170717) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid
PubChem CID69170717
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid
SMILESCc1cnccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)OCCN3)cc1)C(=O)O
InChIInChI=1S/C25H26N4O5/c1-16-15-26-10-8-20(16)23(30)29-22(25(31)32)14-17-2-5-19(6-3-17)33-12-9-18-4-7-21-24(28-18)34-13-11-27-21/h2-8,10,15,22,27H,9,11-14H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyMYJFDSBVUJRCRK-QFIPXVFZSA-N
XLogP2.64
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 68900292
(2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid
CID 69243140
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 25025933
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 69243992
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 158673691
(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394611
2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 159471865
(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898749
(2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane
CID 159586372
(2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866692

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid (CID 69170717) is (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid is Cc1cnccc1C(=O)N[C@@H](Cc1ccc(OCCc2ccc3c(n2)OCCN3)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid?
The InChIKey is MYJFDSBVUJRCRK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-16-15-26-10-8-20(16)23(30)29-22(25(31)32)14-17-2-5-19(6-3-17)33-12-9-18-4-7-21-24(28-18)34-13-11-27-21/h2-8,10,15,22,27H,9,11-14H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid?
(2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 462.51 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(3-methylpyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 69170717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).