(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid

C14H16N2O3 — CID 153333033

IUPAC(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCC1CO1
InChIInChI=1S/C14H16N2O3/c17-14(18)13(16-7-10-8-19-10)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-16H,5,7-8H2,(H,17,18)/t10?,13-/m0/s1
InChIKeyDGHNQQPVWRRSHZ-HQVZTVAUSA-N
MW260.29 g/mol
LogP1.15
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid (PubChem CID 153333033) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
PubChem CID153333033
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCC1CO1
InChIInChI=1S/C14H16N2O3/c17-14(18)13(16-7-10-8-19-10)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-16H,5,7-8H2,(H,17,18)/t10?,13-/m0/s1
InChIKeyDGHNQQPVWRRSHZ-HQVZTVAUSA-N
XLogP1.15
TPSA77.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
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2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 23088944
(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
(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
CID 162746379
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid (CID 153333033) is (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCC1CO1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid?
The InChIKey is DGHNQQPVWRRSHZ-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-14(18)13(16-7-10-8-19-10)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-16H,5,7-8H2,(H,17,18)/t10?,13-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 153333033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).