methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate

C24H24N2O5 — CID 8560284

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C24H24N2O5/c1-16-7-3-4-8-17(16)11-12-23(28)31-15-22(27)26-21(24(29)30-2)13-18-14-25-20-10-6-5-9-19(18)20/h3-12,14,21,25H,13,15H2,1-2H3,(H,26,27)/b12-11+/t21-/m0/s1
InChIKeyYBOMDUJOFJWSQT-VIOKTNGOSA-N
MW420.47 g/mol
LogP2.93
Rot. Bonds8

About methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate (PubChem CID 8560284) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate
PubChem CID8560284
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C24H24N2O5/c1-16-7-3-4-8-17(16)11-12-23(28)31-15-22(27)26-21(24(29)30-2)13-18-14-25-20-10-6-5-9-19(18)20/h3-12,14,21,25H,13,15H2,1-2H3,(H,26,27)/b12-11+/t21-/m0/s1
InChIKeyYBOMDUJOFJWSQT-VIOKTNGOSA-N
XLogP2.93
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644765
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386478
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(3-phenylpropanoyloxy)acetyl]amino]propanoate
CID 9016419
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]propanoate
CID 8682420
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate (CID 8560284) is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)/C=C/c1ccccc1C.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate?
The InChIKey is YBOMDUJOFJWSQT-VIOKTNGOSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16-7-3-4-8-17(16)11-12-23(28)31-15-22(27)26-21(24(29)30-2)13-18-14-25-20-10-6-5-9-19(18)20/h3-12,14,21,25H,13,15H2,1-2H3,(H,26,27)/b12-11+/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate has a molecular weight of 420.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate is sourced from PubChem (CID 8560284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).