(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid

C18H25NO5S — CID 141027126

IUPAC(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N(CCC)[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H25NO5S/c1-5-7-13-24-15-8-10-16(11-9-15)25(22,23)19(12-6-2)17(14(3)4)18(20)21/h8-11,14,17H,6,12-13H2,1-4H3,(H,20,21)/t17-/m1/s1
InChIKeyRUJJFQMLBBMEBF-QGZVFWFLSA-N
MW367.47 g/mol
LogP2.60
Rot. Bonds9

About (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid (PubChem CID 141027126) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
PubChem CID141027126
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N(CCC)[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H25NO5S/c1-5-7-13-24-15-8-10-16(11-9-15)25(22,23)19(12-6-2)17(14(3)4)18(20)21/h8-11,14,17H,6,12-13H2,1-4H3,(H,20,21)/t17-/m1/s1
InChIKeyRUJJFQMLBBMEBF-QGZVFWFLSA-N
XLogP2.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid (CID 141027126) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid is CC#CCOc1ccc(S(=O)(=O)N(CCC)[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid?
The InChIKey is RUJJFQMLBBMEBF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-5-7-13-24-15-8-10-16(11-9-15)25(22,23)19(12-6-2)17(14(3)4)18(20)21/h8-11,14,17H,6,12-13H2,1-4H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid has a molecular weight of 367.47 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid is sourced from PubChem (CID 141027126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).