(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid

C25H22ClN3O6 — CID 166627482

IUPAC(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIInChI=1S/C25H22ClN3O6/c26-23-16(15-5-7-21-22(11-15)34-9-8-33-21)2-1-3-18(23)28-24-17-10-14(4-6-20(17)35-29-24)12-27-19(13-30)25(31)32/h1-7,10-11,19,27,30H,8-9,12-13H2,(H,28,29)(H,31,32)/t19-/m0/s1
InChIKeyISQKZGBZGUHOES-IBGZPJMESA-N
MW495.92 g/mol
LogP4.20
Rot. Bonds8

About (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166627482) has the molecular formula C25H22ClN3O6 and a molecular weight of 495.92 g/mol. Its IUPAC name is (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid
PubChem CID166627482
Molecular FormulaC25H22ClN3O6
Molecular Weight495.92 g/mol
Exact Mass495.12
IUPAC Name(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIInChI=1S/C25H22ClN3O6/c26-23-16(15-5-7-21-22(11-15)34-9-8-33-21)2-1-3-18(23)28-24-17-10-14(4-6-20(17)35-29-24)12-27-19(13-30)25(31)32/h1-7,10-11,19,27,30H,8-9,12-13H2,(H,28,29)(H,31,32)/t19-/m0/s1
InChIKeyISQKZGBZGUHOES-IBGZPJMESA-N
XLogP4.20
TPSA126.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid (CID 166627482) is (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1.
What is the InChIKey of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is ISQKZGBZGUHOES-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22ClN3O6/c26-23-16(15-5-7-21-22(11-15)34-9-8-33-21)2-1-3-18(23)28-24-17-10-14(4-6-20(17)35-29-24)12-27-19(13-30)25(31)32/h1-7,10-11,19,27,30H,8-9,12-13H2,(H,28,29)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 495.92 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166627482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).