(2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid

C20H22N2O5S2 — CID 171352719

IUPAC(2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
InChIInChI=1S/C20H22N2O5S2/c1-4-14-7-10-18(28-14)17-11-16(21-27-17)13-5-8-15(9-6-13)29(25,26)22-19(12(2)3)20(23)24/h5-12,19,22H,4H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyYUKZMFUVSSRXAN-IBGZPJMESA-N
MW434.54 g/mol
LogP4.02
Rot. Bonds8

About (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 171352719) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID171352719
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name(2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
InChIInChI=1S/C20H22N2O5S2/c1-4-14-7-10-18(28-14)17-11-16(21-27-17)13-5-8-15(9-6-13)29(25,26)22-19(12(2)3)20(23)24/h5-12,19,22H,4H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyYUKZMFUVSSRXAN-IBGZPJMESA-N
XLogP4.02
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethyl-6-methylphenyl)-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
CID 16025015
5-(3,4-Dimethyl-1,2-oxazol-5-YL)-2-methyl-N-[(thiophen-2-YL)methyl]benzene-1-sulfonamide
CID 16025027
N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 16025196
N-(3,5-dimethylphenyl)-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
CID 16025011
2-Methyl-5-(3-methyl-1,2-oxazol-5-YL)-N-[(thiophen-2-YL)methyl]benzene-1-sulfonamide
CID 16025207
2-Methyl-5-(3-methyl-1,2-oxazol-5-YL)-N-[2-methyl-1-(thiophen-2-YL)propyl]benzene-1-sulfonamide
CID 16025616
N-(3-acetylphenyl)-5-(3-methyl-5-isoxazolyl)-2-thiophenesulfonamide
CID 20936238
3-{[(5-Isoxazol-3-yl-2-thienyl)sulfonyl]amino}benzoic acid
CID 56942026
N-(4-acetylphenyl)-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
CID 16024973
Methyl 4-[5-(3-methyl-1,2-oxazol-5-YL)thiophene-2-sulfonamido]benzoate
CID 20936288
(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid
CID 171351527
3-[[5-[5-(Trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]benzoic acid
CID 172436915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 171352719) is (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid is CCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1.
What is the InChIKey of (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is YUKZMFUVSSRXAN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-4-14-7-10-18(28-14)17-11-16(21-27-17)13-5-8-15(9-6-13)29(25,26)22-19(12(2)3)20(23)24/h5-12,19,22H,4H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 171352719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).