(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid

C21H29N7O8S — CID 155490101

IUPAC(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid
SMILESNCCCC[C@@H](NC(=O)C[C@@H](NC(=O)CCn1cc(-c2ccc(S(N)(=O)=O)cc2)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C21H29N7O8S/c22-9-2-1-3-15(20(31)32)24-19(30)11-16(21(33)34)25-18(29)8-10-28-12-17(26-27-28)13-4-6-14(7-5-13)37(23,35)36/h4-7,12,15-16H,1-3,8-11,22H2,(H,24,30)(H,25,29)(H,31,32)(H,33,34)(H2,23,35,36)/t15-,16-/m1/s1
InChIKeyNWIBJFRLAYSVNU-HZPDHXFCSA-N
MW539.57 g/mol
LogP-1.36
Rot. Bonds15

About (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid (PubChem CID 155490101) has the molecular formula C21H29N7O8S and a molecular weight of 539.57 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid
PubChem CID155490101
Molecular FormulaC21H29N7O8S
Molecular Weight539.57 g/mol
Exact Mass539.18
IUPAC Name(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid
SMILESNCCCC[C@@H](NC(=O)C[C@@H](NC(=O)CCn1cc(-c2ccc(S(N)(=O)=O)cc2)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C21H29N7O8S/c22-9-2-1-3-15(20(31)32)24-19(30)11-16(21(33)34)25-18(29)8-10-28-12-17(26-27-28)13-4-6-14(7-5-13)37(23,35)36/h4-7,12,15-16H,1-3,8-11,22H2,(H,24,30)(H,25,29)(H,31,32)(H,33,34)(H2,23,35,36)/t15-,16-/m1/s1
InChIKeyNWIBJFRLAYSVNU-HZPDHXFCSA-N
XLogP-1.36
TPSA249.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 5-1.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid (CID 155490101) is (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid is NCCCC[C@@H](NC(=O)C[C@@H](NC(=O)CCn1cc(-c2ccc(S(N)(=O)=O)cc2)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid?
The InChIKey is NWIBJFRLAYSVNU-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29N7O8S/c22-9-2-1-3-15(20(31)32)24-19(30)11-16(21(33)34)25-18(29)8-10-28-12-17(26-27-28)13-4-6-14(7-5-13)37(23,35)36/h4-7,12,15-16H,1-3,8-11,22H2,(H,24,30)(H,25,29)(H,31,32)(H,33,34)(H2,23,35,36)/t15-,16-/m1/s1.
What are the key properties of (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid?
(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid has a molecular weight of 539.57 g/mol, XLogP of -1.36, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 155490101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).