(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid

C22H26N2O3 — CID 7918963

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@]12C[C@@H]3CC[C@H]1C[C@@H](C3)C2
InChIInChI=1S/C22H26N2O3/c25-20(26)19(9-15-12-23-18-4-2-1-3-17(15)18)24-21(27)22-10-13-5-6-16(22)8-14(7-13)11-22/h1-4,12-14,16,19,23H,5-11H2,(H,24,27)(H,25,26)/t13-,14-,16+,19-,22+/m1/s1
InChIKeyHKKRROIDSCZBPK-CYDDZHCKSA-N
MW366.46 g/mol
LogP3.50
Rot. Bonds5

About (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid (PubChem CID 7918963) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
PubChem CID7918963
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@]12C[C@@H]3CC[C@H]1C[C@@H](C3)C2
InChIInChI=1S/C22H26N2O3/c25-20(26)19(9-15-12-23-18-4-2-1-3-17(15)18)24-21(27)22-10-13-5-6-16(22)8-14(7-13)11-22/h1-4,12-14,16,19,23H,5-11H2,(H,24,27)(H,25,26)/t13-,14-,16+,19-,22+/m1/s1
InChIKeyHKKRROIDSCZBPK-CYDDZHCKSA-N
XLogP3.50
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
CID 7918961
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 65465990
(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 7109465
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CID 61187372
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(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
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
CID 70535842

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid (CID 7918963) is (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@]12C[C@@H]3CC[C@H]1C[C@@H](C3)C2.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid?
The InChIKey is HKKRROIDSCZBPK-CYDDZHCKSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20(26)19(9-15-12-23-18-4-2-1-3-17(15)18)24-21(27)22-10-13-5-6-16(22)8-14(7-13)11-22/h1-4,12-14,16,19,23H,5-11H2,(H,24,27)(H,25,26)/t13-,14-,16+,19-,22+/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 7918963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).