(2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid

C17H23N5O9S — CID 73345534

IUPAC(2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O9S/c1-9(23)15(17(28)29)22-14(26)8-20-12(24)6-19-13(25)7-21-16(27)10-2-4-11(5-3-10)32(18,30)31/h2-5,9,15,23H,6-8H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)(H,28,29)(H2,18,30,31)/t9-,15+/m1/s1
InChIKeyGEIKPXQNWOWHFG-PSLIRLAXSA-N
MW473.46 g/mol
LogP-3.75
Rot. Bonds11

About (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid (PubChem CID 73345534) has the molecular formula C17H23N5O9S and a molecular weight of 473.46 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
PubChem CID73345534
Molecular FormulaC17H23N5O9S
Molecular Weight473.46 g/mol
Exact Mass473.12
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O9S/c1-9(23)15(17(28)29)22-14(26)8-20-12(24)6-19-13(25)7-21-16(27)10-2-4-11(5-3-10)32(18,30)31/h2-5,9,15,23H,6-8H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)(H,28,29)(H2,18,30,31)/t9-,15+/m1/s1
InChIKeyGEIKPXQNWOWHFG-PSLIRLAXSA-N
XLogP-3.75
TPSA234.09 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 5-3.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid (CID 73345534) is (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
The InChIKey is GEIKPXQNWOWHFG-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H23N5O9S/c1-9(23)15(17(28)29)22-14(26)8-20-12(24)6-19-13(25)7-21-16(27)10-2-4-11(5-3-10)32(18,30)31/h2-5,9,15,23H,6-8H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)(H,28,29)(H2,18,30,31)/t9-,15+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid has a molecular weight of 473.46 g/mol, XLogP of -3.75, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 73345534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).