methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H24N2O4 — CID 71092164

IUPACmethyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c(C)[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-11-13(12-8-6-7-9-14(12)19-11)10-15(16(21)23-5)20-17(22)24-18(2,3)4/h6-9,15,19H,10H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyWXKNWQUXLQXESY-HNNXBMFYSA-N
MW332.40 g/mol
LogP3.09
Rot. Bonds4

About methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 71092164) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID71092164
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c(C)[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-11-13(12-8-6-7-9-14(12)19-11)10-15(16(21)23-5)20-17(22)24-18(2,3)4/h6-9,15,19H,10H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyWXKNWQUXLQXESY-HNNXBMFYSA-N
XLogP3.09
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 154721073
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate
CID 73058222
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)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279721
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 71092164) is methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1c(C)[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WXKNWQUXLQXESY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11-13(12-8-6-7-9-14(12)19-11)10-15(16(21)23-5)20-17(22)24-18(2,3)4/h6-9,15,19H,10H2,1-5H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 332.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 71092164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).