3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid

C16H20N2O3S2 — CID 57245447

IUPAC3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
SMILESC[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)C(CS)CS
InChIInChI=1S/C16H20N2O3S2/c1-10(17-15(19)12(8-22)9-23)6-11-7-18(16(20)21)14-5-3-2-4-13(11)14/h2-5,7,10,12,22-23H,6,8-9H2,1H3,(H,17,19)(H,20,21)/t10-/m1/s1
InChIKeyBKNLGQGUEFJMQU-SNVBAGLBSA-N
MW352.48 g/mol
LogP2.69
Rot. Bonds6

About 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid

3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid (PubChem CID 57245447) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
PubChem CID57245447
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
SMILESC[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)C(CS)CS
InChIInChI=1S/C16H20N2O3S2/c1-10(17-15(19)12(8-22)9-23)6-11-7-18(16(20)21)14-5-3-2-4-13(11)14/h2-5,7,10,12,22-23H,6,8-9H2,1H3,(H,17,19)(H,20,21)/t10-/m1/s1
InChIKeyBKNLGQGUEFJMQU-SNVBAGLBSA-N
XLogP2.69
TPSA71.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid with MolForge

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Related Compounds

3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57188641
3-[(2R)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]propyl]indole-1-carboxamide
CID 123601463
3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid
CID 123476384
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467
3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid
CID 57102724
5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid
CID 57281351
3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid
CID 57087595
3-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]indole-1-carboxylic acid
CID 56619053
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
3-(2-aminoethyl)indole-1-carboxylic acid
CID 69396073

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid (CID 57245447) is 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid is C[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)C(CS)CS.
What is the InChIKey of 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
The InChIKey is BKNLGQGUEFJMQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-10(17-15(19)12(8-22)9-23)6-11-7-18(16(20)21)14-5-3-2-4-13(11)14/h2-5,7,10,12,22-23H,6,8-9H2,1H3,(H,17,19)(H,20,21)/t10-/m1/s1.
What are the key properties of 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 57245447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).