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

C24H28N2O5 — CID 10047989

IUPAC(2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(28)26-20(13-17-14-25-19-11-7-6-10-18(17)19)22(27)30-15-16-9-5-8-12-21(16)29-4/h5-12,14,20,25H,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyVCMDLMHMVMHIKF-FQEVSTJZSA-N
MW424.50 g/mol
LogP4.36
Rot. Bonds7

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

(2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10047989) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10047989
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(28)26-20(13-17-14-25-19-11-7-6-10-18(17)19)22(27)30-15-16-9-5-8-12-21(16)29-4/h5-12,14,20,25H,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyVCMDLMHMVMHIKF-FQEVSTJZSA-N
XLogP4.36
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10047989) is (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VCMDLMHMVMHIKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-24(2,3)31-23(28)26-20(13-17-14-25-19-11-7-6-10-18(17)19)22(27)30-15-16-9-5-8-12-21(16)29-4/h5-12,14,20,25H,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 424.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10047989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).