(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

C22H13Cl4N3O4 — CID 10075519

IUPAC(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H13Cl4N3O4/c23-11-2-1-3-12(24)19(11)21-29-15-6-10(4-5-17(15)33-21)7-16(22(31)32)28-20(30)18-13(25)8-27-9-14(18)26/h1-6,8-9,16H,7H2,(H,28,30)(H,31,32)/t16-/m0/s1
InChIKeyOCIRIHRFAHXBIT-INIZCTEOSA-N
MW525.18 g/mol
LogP5.93
Rot. Bonds6

About (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (PubChem CID 10075519) has the molecular formula C22H13Cl4N3O4 and a molecular weight of 525.18 g/mol. Its IUPAC name is (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
PubChem CID10075519
Molecular FormulaC22H13Cl4N3O4
Molecular Weight525.18 g/mol
Exact Mass522.97
IUPAC Name(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H13Cl4N3O4/c23-11-2-1-3-12(24)19(11)21-29-15-6-10(4-5-17(15)33-21)7-16(22(31)32)28-20(30)18-13(25)8-27-9-14(18)26/h1-6,8-9,16H,7H2,(H,28,30)(H,31,32)/t16-/m0/s1
InChIKeyOCIRIHRFAHXBIT-INIZCTEOSA-N
XLogP5.93
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.18
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (CID 10075519) is (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1)C(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The InChIKey is OCIRIHRFAHXBIT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H13Cl4N3O4/c23-11-2-1-3-12(24)19(11)21-29-15-6-10(4-5-17(15)33-21)7-16(22(31)32)28-20(30)18-13(25)8-27-9-14(18)26/h1-6,8-9,16H,7H2,(H,28,30)(H,31,32)/t16-/m0/s1.
What are the key properties of (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 525.18 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 10075519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).