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

C26H25ClFN3O5 — CID 24866001

IUPAC(2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCO4)cc2)C(=O)O)c1Cl
InChIInChI=1S/C26H25ClFN3O5/c1-15-2-8-19(28)22(23(15)27)25(32)31-20(26(33)34)14-16-3-6-18(7-4-16)35-12-10-17-5-9-21-24(30-17)29-11-13-36-21/h2-9,20H,10-14H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyQVCUMTXADGEOEC-FQEVSTJZSA-N
MW513.95 g/mol
LogP4.03
Rot. Bonds9

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

(2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (PubChem CID 24866001) has the molecular formula C26H25ClFN3O5 and a molecular weight of 513.95 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)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-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
PubChem CID24866001
Molecular FormulaC26H25ClFN3O5
Molecular Weight513.95 g/mol
Exact Mass513.15
IUPAC Name(2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(F)c(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCO4)cc2)C(=O)O)c1Cl
InChIInChI=1S/C26H25ClFN3O5/c1-15-2-8-19(28)22(23(15)27)25(32)31-20(26(33)34)14-16-3-6-18(7-4-16)35-12-10-17-5-9-21-24(30-17)29-11-13-36-21/h2-9,20H,10-14H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyQVCUMTXADGEOEC-FQEVSTJZSA-N
XLogP4.03
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)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-[(2-chloro-6-fluoro-3-methylbenzoyl)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-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid (CID 24866001) is (2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)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-[(2-chloro-6-fluoro-3-methylbenzoyl)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-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid is Cc1ccc(F)c(C(=O)N[C@@H](Cc2ccc(OCCc3ccc4c(n3)NCCO4)cc2)C(=O)O)c1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is QVCUMTXADGEOEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClFN3O5/c1-15-2-8-19(28)22(23(15)27)25(32)31-20(26(33)34)14-16-3-6-18(7-4-16)35-12-10-17-5-9-21-24(30-17)29-11-13-36-21/h2-9,20H,10-14H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)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 513.95 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)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 24866001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).