(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid

C26H25ClFN3O4 — CID 24866185

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C26H25ClFN3O4/c27-19-5-2-6-20(28)23(19)25(32)31-21(26(33)34)15-17-9-7-16(8-10-17)3-1-4-18-11-12-22-24(30-18)29-13-14-35-22/h2,5-12,21H,1,3-4,13-15H2,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyMNKLXYAZSINQDM-NRFANRHFSA-N
MW497.95 g/mol
LogP4.28
Rot. Bonds9

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid (PubChem CID 24866185) has the molecular formula C26H25ClFN3O4 and a molecular weight of 497.95 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid
PubChem CID24866185
Molecular FormulaC26H25ClFN3O4
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C26H25ClFN3O4/c27-19-5-2-6-20(28)23(19)25(32)31-21(26(33)34)15-17-9-7-16(8-10-17)3-1-4-18-11-12-22-24(30-18)29-13-14-35-22/h2,5-12,21H,1,3-4,13-15H2,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyMNKLXYAZSINQDM-NRFANRHFSA-N
XLogP4.28
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid (CID 24866185) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid?
The InChIKey is MNKLXYAZSINQDM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25ClFN3O4/c27-19-5-2-6-20(28)23(19)25(32)31-21(26(33)34)15-17-9-7-16(8-10-17)3-1-4-18-11-12-22-24(30-18)29-13-14-35-22/h2,5-12,21H,1,3-4,13-15H2,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid has a molecular weight of 497.95 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]phenyl]propanoic acid is sourced from PubChem (CID 24866185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).