(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid

C17H20N2O4 — CID 124705255

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H]1CCCCO1
InChIInChI=1S/C17H20N2O4/c20-16(15-7-3-4-8-23-15)19-14(17(21)22)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-15,18H,3-4,7-9H2,(H,19,20)(H,21,22)/t14-,15+/m1/s1
InChIKeyNPXPUMYYBKQPDS-CABCVRRESA-N
MW316.36 g/mol
LogP1.85
Rot. Bonds5

About (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid (PubChem CID 124705255) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
PubChem CID124705255
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H]1CCCCO1
InChIInChI=1S/C17H20N2O4/c20-16(15-7-3-4-8-23-15)19-14(17(21)22)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-15,18H,3-4,7-9H2,(H,19,20)(H,21,22)/t14-,15+/m1/s1
InChIKeyNPXPUMYYBKQPDS-CABCVRRESA-N
XLogP1.85
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
CID 119257948
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
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3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
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(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
(2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 99775861
(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
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2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid (CID 124705255) is (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H]1CCCCO1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid?
The InChIKey is NPXPUMYYBKQPDS-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N2O4/c20-16(15-7-3-4-8-23-15)19-14(17(21)22)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-15,18H,3-4,7-9H2,(H,19,20)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124705255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).