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

C15H20N4O8S — CID 73350140

IUPAC(2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C15H20N4O8S/c1-8(20)13(15(24)25)19-12(22)7-17-11(21)6-18-14(23)9-2-4-10(5-3-9)28(16,26)27/h2-5,8,13,20H,6-7H2,1H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)(H2,16,26,27)/t8-,13+/m1/s1
InChIKeyLEAXFLBWBNRFEJ-OQPBUACISA-N
MW416.41 g/mol
LogP-2.87
Rot. Bonds9

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

(2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid (PubChem CID 73350140) has the molecular formula C15H20N4O8S and a molecular weight of 416.41 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid
PubChem CID73350140
Molecular FormulaC15H20N4O8S
Molecular Weight416.41 g/mol
Exact Mass416.10
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C15H20N4O8S/c1-8(20)13(15(24)25)19-12(22)7-17-11(21)6-18-14(23)9-2-4-10(5-3-9)28(16,26)27/h2-5,8,13,20H,6-7H2,1H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)(H2,16,26,27)/t8-,13+/m1/s1
InChIKeyLEAXFLBWBNRFEJ-OQPBUACISA-N
XLogP-2.87
TPSA204.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid (CID 73350140) is (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=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-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid?
The InChIKey is LEAXFLBWBNRFEJ-OQPBUACISA-N. The full InChI is InChI=1S/C15H20N4O8S/c1-8(20)13(15(24)25)19-12(22)7-17-11(21)6-18-14(23)9-2-4-10(5-3-9)28(16,26)27/h2-5,8,13,20H,6-7H2,1H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)(H2,16,26,27)/t8-,13+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid has a molecular weight of 416.41 g/mol, XLogP of -2.87, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 73350140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).