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

C18H19NO4S2 — CID 71412738

IUPAC(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)s1
InChIInChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)5-9-15-8-4-13(3)24-15/h4,6-8,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyYUZZCECHXZDPLZ-KRWDZBQOSA-N
MW377.49 g/mol
LogP2.84
Rot. Bonds5

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

(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 71412738) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid
PubChem CID71412738
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)s1
InChIInChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)5-9-15-8-4-13(3)24-15/h4,6-8,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyYUZZCECHXZDPLZ-KRWDZBQOSA-N
XLogP2.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 11796352
N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide
CID 141071321
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
3-methyl-2-[[4-[3-(5-methylthiophen-2-yl)-1,2-oxazol-5-yl]phenyl]sulfonylamino]butanoic acid
CID 11223894
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 15548255

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid (CID 71412738) is (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)s1.
What is the InChIKey of (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is YUZZCECHXZDPLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)5-9-15-8-4-13(3)24-15/h4,6-8,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 71412738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).