(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid

C21H25NO4S2 — CID 11796352

IUPAC(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C21H25NO4S2/c1-4-5-6-16-7-9-17(10-8-16)11-12-18-13-14-19(27-18)28(25,26)22-20(15(2)3)21(23)24/h7-10,13-15,20,22H,4-6H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyCBAVXLBMIZUDPK-HXUWFJFHSA-N
MW419.57 g/mol
LogP3.88
Rot. Bonds8

About (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11796352) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11796352
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C21H25NO4S2/c1-4-5-6-16-7-9-17(10-8-16)11-12-18-13-14-19(27-18)28(25,26)22-20(15(2)3)21(23)24/h7-10,13-15,20,22H,4-6H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyCBAVXLBMIZUDPK-HXUWFJFHSA-N
XLogP3.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.88
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-(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
2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxyacetamide
CID 53328858
(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
CID 171348437
(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-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741957
[3-Carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741960
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 (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid (CID 11796352) is (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid is CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1.
What is the InChIKey of (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CBAVXLBMIZUDPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-4-5-6-16-7-9-17(10-8-16)11-12-18-13-14-19(27-18)28(25,26)22-20(15(2)3)21(23)24/h7-10,13-15,20,22H,4-6H2,1-3H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 419.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11796352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).