2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid

C21H30N2O6S — CID 70090126

IUPAC2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C(CN2CCOCC2)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C21H30N2O6S/c1-4-5-12-29-17-6-8-18(9-7-17)30(26,27)19(15-23-10-13-28-14-11-23)22-20(16(2)3)21(24)25/h6-9,16,19-20,22H,10-15H2,1-3H3,(H,24,25)
InChIKeySDQQOJHLSJFOBT-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.22
Rot. Bonds10

About 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid

2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid (PubChem CID 70090126) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid
PubChem CID70090126
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C(CN2CCOCC2)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C21H30N2O6S/c1-4-5-12-29-17-6-8-18(9-7-17)30(26,27)19(15-23-10-13-28-14-11-23)22-20(16(2)3)21(24)25/h6-9,16,19-20,22H,10-15H2,1-3H3,(H,24,25)
InChIKeySDQQOJHLSJFOBT-UHFFFAOYSA-N
XLogP1.22
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid (CID 70090126) is 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid is CC#CCOc1ccc(S(=O)(=O)C(CN2CCOCC2)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid?
The InChIKey is SDQQOJHLSJFOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-4-5-12-29-17-6-8-18(9-7-17)30(26,27)19(15-23-10-13-28-14-11-23)22-20(16(2)3)21(24)25/h6-9,16,19-20,22H,10-15H2,1-3H3,(H,24,25).
What are the key properties of 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid?
2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid has a molecular weight of 438.55 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-but-2-ynoxyphenyl)sulfonyl-2-morpholin-4-ylethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70090126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).