3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid

C16H23N3O4 — CID 90205467

IUPAC3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
SMILESCN[C@@H](C)C(=O)O.C[C@@H](N)Cc1cn(C(=O)O)c2ccccc12
InChIInChI=1S/C12H14N2O2.C4H9NO2/c1-8(13)6-9-7-14(12(15)16)11-5-3-2-4-10(9)11;1-3(5-2)4(6)7/h2-5,7-8H,6,13H2,1H3,(H,15,16);3,5H,1-2H3,(H,6,7)/t8-;3-/m10/s1
InChIKeyALNMRGYOUULNEG-QTBHSTJXSA-N
MW321.38 g/mol
LogP1.74
Rot. Bonds4

About 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid

3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid (PubChem CID 90205467) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
PubChem CID90205467
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
SMILESCN[C@@H](C)C(=O)O.C[C@@H](N)Cc1cn(C(=O)O)c2ccccc12
InChIInChI=1S/C12H14N2O2.C4H9NO2/c1-8(13)6-9-7-14(12(15)16)11-5-3-2-4-10(9)11;1-3(5-2)4(6)7/h2-5,7-8H,6,13H2,1H3,(H,15,16);3,5H,1-2H3,(H,6,7)/t8-;3-/m10/s1
InChIKeyALNMRGYOUULNEG-QTBHSTJXSA-N
XLogP1.74
TPSA117.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614
(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 173274623
3-[(2R)-2-aminopropyl]-4-fluoroindole-1-carboxylic acid
CID 91245126
3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57245447
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
(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
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
1-[1-(2-phenylethyl)indol-3-yl]propan-2-amine
CID 66404648

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid (CID 90205467) is 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid is CN[C@@H](C)C(=O)O.C[C@@H](N)Cc1cn(C(=O)O)c2ccccc12.
What is the InChIKey of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid?
The InChIKey is ALNMRGYOUULNEG-QTBHSTJXSA-N. The full InChI is InChI=1S/C12H14N2O2.C4H9NO2/c1-8(13)6-9-7-14(12(15)16)11-5-3-2-4-10(9)11;1-3(5-2)4(6)7/h2-5,7-8H,6,13H2,1H3,(H,15,16);3,5H,1-2H3,(H,6,7)/t8-;3-/m10/s1.
What are the key properties of 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid?
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid is sourced from PubChem (CID 90205467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).