(3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid

C13H19N3O5S — CID 166388078

IUPAC(3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid
SMILESCCNS(=O)(=O)Nc1ccc(C(=O)N[C@H](C)CC(=O)O)cc1
InChIInChI=1S/C13H19N3O5S/c1-3-14-22(20,21)16-11-6-4-10(5-7-11)13(19)15-9(2)8-12(17)18/h4-7,9,14,16H,3,8H2,1-2H3,(H,15,19)(H,17,18)/t9-/m1/s1
InChIKeyZQCYQRRMEFZTAF-SECBINFHSA-N
MW329.38 g/mol
LogP0.55
Rot. Bonds8

About (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid

(3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid (PubChem CID 166388078) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid
PubChem CID166388078
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name(3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid
SMILESCCNS(=O)(=O)Nc1ccc(C(=O)N[C@H](C)CC(=O)O)cc1
InChIInChI=1S/C13H19N3O5S/c1-3-14-22(20,21)16-11-6-4-10(5-7-11)13(19)15-9(2)8-12(17)18/h4-7,9,14,16H,3,8H2,1-2H3,(H,15,19)(H,17,18)/t9-/m1/s1
InChIKeyZQCYQRRMEFZTAF-SECBINFHSA-N
XLogP0.55
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid (CID 166388078) is (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid is CCNS(=O)(=O)Nc1ccc(C(=O)N[C@H](C)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid?
The InChIKey is ZQCYQRRMEFZTAF-SECBINFHSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-3-14-22(20,21)16-11-6-4-10(5-7-11)13(19)15-9(2)8-12(17)18/h4-7,9,14,16H,3,8H2,1-2H3,(H,15,19)(H,17,18)/t9-/m1/s1.
What are the key properties of (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid?
(3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid has a molecular weight of 329.38 g/mol, XLogP of 0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(ethylsulfamoylamino)benzoyl]amino]butanoic acid is sourced from PubChem (CID 166388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).