(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid

C19H20N2O5S2 — CID 171351527

IUPAC(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
InChIInChI=1S/C19H20N2O5S2/c1-11(2)18(19(22)23)21-28(24,25)14-7-5-13(6-8-14)15-10-16(26-20-15)17-9-4-12(3)27-17/h4-11,18,21H,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyNNCVCMDUQDAWGY-SFHVURJKSA-N
MW420.51 g/mol
LogP3.77
Rot. Bonds7

About (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid (PubChem CID 171351527) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid
PubChem CID171351527
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
InChIInChI=1S/C19H20N2O5S2/c1-11(2)18(19(22)23)21-28(24,25)14-7-5-13(6-8-14)15-10-16(26-20-15)17-9-4-12(3)27-17/h4-11,18,21H,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyNNCVCMDUQDAWGY-SFHVURJKSA-N
XLogP3.77
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 171352719
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)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid (CID 171351527) is (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid is Cc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1.
What is the InChIKey of (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is NNCVCMDUQDAWGY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-11(2)18(19(22)23)21-28(24,25)14-7-5-13(6-8-14)15-10-16(26-20-15)17-9-4-12(3)27-17/h4-11,18,21H,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 171351527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).