2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid

C24H25ClN2O5S — CID 68885888

IUPAC2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1cccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C24H25ClN2O5S/c1-4-20(23(28)29)33-13-16-8-7-9-17(12-16)22-21(14(2)27-32-22)26-24(30)31-15(3)18-10-5-6-11-19(18)25/h5-12,15,20H,4,13H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyVBEDRRFRYNXDAP-UHFFFAOYSA-N
MW488.99 g/mol
LogP6.71
Rot. Bonds9

About 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid

2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid (PubChem CID 68885888) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid
PubChem CID68885888
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Name2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1cccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C24H25ClN2O5S/c1-4-20(23(28)29)33-13-16-8-7-9-17(12-16)22-21(14(2)27-32-22)26-24(30)31-15(3)18-10-5-6-11-19(18)25/h5-12,15,20H,4,13H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyVBEDRRFRYNXDAP-UHFFFAOYSA-N
XLogP6.71
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid with MolForge

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Related Compounds

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
CID 70875777
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
ethyl 6-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
CID 68754803
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 22279594
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid (CID 68885888) is 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid is CCC(SCc1cccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)c1)C(=O)O.
What is the InChIKey of 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid?
The InChIKey is VBEDRRFRYNXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-4-20(23(28)29)33-13-16-8-7-9-17(12-16)22-21(14(2)27-32-22)26-24(30)31-15(3)18-10-5-6-11-19(18)25/h5-12,15,20H,4,13H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid?
2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid has a molecular weight of 488.99 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 68885888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).