2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid

C14H18N2O4 — CID 23088944

IUPAC2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCC(O)CO
InChIInChI=1S/C14H18N2O4/c17-8-10(18)7-16-13(14(19)20)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-18H,5,7-8H2,(H,19,20)
InChIKeyHUXPUZQSNCGISY-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.11
Rot. Bonds7

About 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid

2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 23088944) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID23088944
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCC(O)CO
InChIInChI=1S/C14H18N2O4/c17-8-10(18)7-16-13(14(19)20)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-18H,5,7-8H2,(H,19,20)
InChIKeyHUXPUZQSNCGISY-UHFFFAOYSA-N
XLogP0.11
TPSA105.58 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231768
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid (CID 23088944) is 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HUXPUZQSNCGISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-8-10(18)7-16-13(14(19)20)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-18H,5,7-8H2,(H,19,20).
What are the key properties of 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 23088944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).