3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid

C15H21N3O4S — CID 88609118

IUPAC3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESC[C@@H](N)Cc1cn(C(=O)O)c2ccccc12.N[C@@H](CS)C(=O)O
InChIInChI=1S/C12H14N2O2.C3H7NO2S/c1-8(13)6-9-7-14(12(15)16)11-5-3-2-4-10(9)11;4-2(1-7)3(5)6/h2-5,7-8H,6,13H2,1H3,(H,15,16);2,7H,1,4H2,(H,5,6)/t8-;2-/m10/s1
InChIKeyBTBXCKWQRWFXGF-VMESBRQFSA-N
MW339.42 g/mol
LogP1.39
Rot. Bonds4

About 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid

3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid (PubChem CID 88609118) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
PubChem CID88609118
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESC[C@@H](N)Cc1cn(C(=O)O)c2ccccc12.N[C@@H](CS)C(=O)O
InChIInChI=1S/C12H14N2O2.C3H7NO2S/c1-8(13)6-9-7-14(12(15)16)11-5-3-2-4-10(9)11;4-2(1-7)3(5)6/h2-5,7-8H,6,13H2,1H3,(H,15,16);2,7H,1,4H2,(H,5,6)/t8-;2-/m10/s1
InChIKeyBTBXCKWQRWFXGF-VMESBRQFSA-N
XLogP1.39
TPSA131.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467
3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57245447
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 173274623
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
3-[(2R)-2-aminopropyl]-4-fluoroindole-1-carboxylic acid
CID 91245126
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The IUPAC name of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid (CID 88609118) is 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid is C[C@@H](N)Cc1cn(C(=O)O)c2ccccc12.N[C@@H](CS)C(=O)O.
What is the InChIKey of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The InChIKey is BTBXCKWQRWFXGF-VMESBRQFSA-N. The full InChI is InChI=1S/C12H14N2O2.C3H7NO2S/c1-8(13)6-9-7-14(12(15)16)11-5-3-2-4-10(9)11;4-2(1-7)3(5)6/h2-5,7-8H,6,13H2,1H3,(H,15,16);2,7H,1,4H2,(H,5,6)/t8-;2-/m10/s1.
What are the key properties of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid has a molecular weight of 339.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 88609118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).