methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate

C18H22N2O4 — CID 91978814

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC=C(C)C
InChIInChI=1S/C18H22N2O4/c1-12(2)8-9-24-18(22)20-16(17(21)23-3)10-13-11-19-15-7-5-4-6-14(13)15/h4-8,11,16,19H,9-10H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyMEGHXSRCWJOLNE-INIZCTEOSA-N
MW330.38 g/mol
LogP2.94
Rot. Bonds6

About methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate (PubChem CID 91978814) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
PubChem CID91978814
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC=C(C)C
InChIInChI=1S/C18H22N2O4/c1-12(2)8-9-24-18(22)20-16(17(21)23-3)10-13-11-19-15-7-5-4-6-14(13)15/h4-8,11,16,19H,9-10H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyMEGHXSRCWJOLNE-INIZCTEOSA-N
XLogP2.94
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate 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

methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate (CID 91978814) is methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC=C(C)C.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate?
The InChIKey is MEGHXSRCWJOLNE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(2)8-9-24-18(22)20-16(17(21)23-3)10-13-11-19-15-7-5-4-6-14(13)15/h4-8,11,16,19H,9-10H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate has a molecular weight of 330.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91978814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).