(2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid

C22H28N2O4 — CID 135017812

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H28N2O4/c1-2-3-4-8-15-9-7-12-20(15)28-22(27)24-19(21(25)26)13-16-14-23-18-11-6-5-10-17(16)18/h2,5-6,10-11,14-15,19-20,23H,1,3-4,7-9,12-13H2,(H,24,27)(H,25,26)/t15-,19+,20-/m1/s1
InChIKeyIBBIDFQCYLZDSX-UIAACRFSSA-N
MW384.48 g/mol
LogP4.41
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid (PubChem CID 135017812) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid
PubChem CID135017812
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H28N2O4/c1-2-3-4-8-15-9-7-12-20(15)28-22(27)24-19(21(25)26)13-16-14-23-18-11-6-5-10-17(16)18/h2,5-6,10-11,14-15,19-20,23H,1,3-4,7-9,12-13H2,(H,24,27)(H,25,26)/t15-,19+,20-/m1/s1
InChIKeyIBBIDFQCYLZDSX-UIAACRFSSA-N
XLogP4.41
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid
CID 119201635
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 141051284
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
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
(2S)-3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethoxycarbonylamino)propanoic acid
CID 54197269

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid (CID 135017812) is (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid is C=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid?
The InChIKey is IBBIDFQCYLZDSX-UIAACRFSSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-2-3-4-8-15-9-7-12-20(15)28-22(27)24-19(21(25)26)13-16-14-23-18-11-6-5-10-17(16)18/h2,5-6,10-11,14-15,19-20,23H,1,3-4,7-9,12-13H2,(H,24,27)(H,25,26)/t15-,19+,20-/m1/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid has a molecular weight of 384.48 g/mol, XLogP of 4.41, 9 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-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid is sourced from PubChem (CID 135017812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).