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

C18H19NO4S2 — CID 171348437

IUPAC(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyMAMDBBMJAYDZQJ-KRWDZBQOSA-N
MW377.49 g/mol
LogP2.84
Rot. Bonds5

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

(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid (PubChem CID 171348437) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
PubChem CID171348437
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyMAMDBBMJAYDZQJ-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

(R)-3-Methyl-2-(4-p-tolylethynyl-benzenesulfonylamino)-butyric acid
CID 11793588
(R)-3-Methyl-2-(5-p-tolylethynyl-thiophene-2-sulfonylamino)-butyric acid
CID 10643325
(R)-2-[5-(4-Ethyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 10810483
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 11796352
(2S)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 171353809
2-[[4-(Benzenesulfonyl)thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 9847783
Methyl 2-[(4-methylphenyl)sulfonylamino]-5-thiophen-2-ylpent-4-ynoate
CID 11824629
[(2R)-3-carboxy-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742976
[3-Carboxy-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742979
2-[[5-[2-(4-Fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid
CID 70870563
2-[[4-Fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2-methyl-5-methylidene-1,2-dihydroazepin-6-yl)propanoic acid
CID 144020612
3-[[5-(2-Phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate
CID 145473465

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid (CID 171348437) is (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
The InChIKey is MAMDBBMJAYDZQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]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-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 171348437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).