3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid

C14H14N6O5S2 — CID 130431642

IUPAC3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
SMILESN[C@@H](Cc1cn(C(=O)O)c2ccccc12)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C14H14N6O5S2/c15-9(11(21)17-12-18-19-13(26-12)27(16,24)25)5-7-6-20(14(22)23)10-4-2-1-3-8(7)10/h1-4,6,9H,5,15H2,(H,22,23)(H2,16,24,25)(H,17,18,21)/t9-/m0/s1
InChIKeyGQLLIQTXOXKDNR-VIFPVBQESA-N
MW410.44 g/mol
LogP0.17
Rot. Bonds5

About 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid

3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid (PubChem CID 130431642) has the molecular formula C14H14N6O5S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
PubChem CID130431642
Molecular FormulaC14H14N6O5S2
Molecular Weight410.44 g/mol
Exact Mass410.05
IUPAC Name3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
SMILESN[C@@H](Cc1cn(C(=O)O)c2ccccc12)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C14H14N6O5S2/c15-9(11(21)17-12-18-19-13(26-12)27(16,24)25)5-7-6-20(14(22)23)10-4-2-1-3-8(7)10/h1-4,6,9H,5,15H2,(H,22,23)(H2,16,24,25)(H,17,18,21)/t9-/m0/s1
InChIKeyGQLLIQTXOXKDNR-VIFPVBQESA-N
XLogP0.17
TPSA183.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
CID 130431682
2,2-diamino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 130452184
(2S)-2-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
CID 18642236
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57245447
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
3-(2-aminoethyl)indole-1-carboxylic acid
CID 69396073
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2E)-2-iodophosphanyloxyimino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 142468607
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?
The IUPAC name of 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid (CID 130431642) is 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid is N[C@@H](Cc1cn(C(=O)O)c2ccccc12)C(=O)Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?
The InChIKey is GQLLIQTXOXKDNR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N6O5S2/c15-9(11(21)17-12-18-19-13(26-12)27(16,24)25)5-7-6-20(14(22)23)10-4-2-1-3-8(7)10/h1-4,6,9H,5,15H2,(H,22,23)(H2,16,24,25)(H,17,18,21)/t9-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?
3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid has a molecular weight of 410.44 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 130431642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).