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

C14H16N2O4 — CID 7018187

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-19-13(17)12(16-14(18)20-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyIYEKFSMKXYQRLC-LBPRGKRZSA-N
MW276.29 g/mol
LogP1.61
Rot. Bonds4

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

methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate (PubChem CID 7018187) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
PubChem CID7018187
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-19-13(17)12(16-14(18)20-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyIYEKFSMKXYQRLC-LBPRGKRZSA-N
XLogP1.61
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
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-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
CID 91978814
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate (CID 7018187) is methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate?
The InChIKey is IYEKFSMKXYQRLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-13(17)12(16-14(18)20-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,1-2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate has a molecular weight of 276.29 g/mol, XLogP of 1.61, 4 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-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 7018187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).