methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate

C16H22N2O3 — CID 80572159

IUPACmethyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC1CNc2ccccc21)C(C)C
InChIInChI=1S/C16H22N2O3/c1-10(2)15(16(20)21-3)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,10-11,15,17H,8-9H2,1-3H3,(H,18,19)/t11?,15-/m0/s1
InChIKeyJZBPPXILESXNPK-MHTVFEQDSA-N
MW290.36 g/mol
LogP1.90
Rot. Bonds5

About methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 80572159) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate
PubChem CID80572159
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC1CNc2ccccc21)C(C)C
InChIInChI=1S/C16H22N2O3/c1-10(2)15(16(20)21-3)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,10-11,15,17H,8-9H2,1-3H3,(H,18,19)/t11?,15-/m0/s1
InChIKeyJZBPPXILESXNPK-MHTVFEQDSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate (CID 80572159) is methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CC1CNc2ccccc21)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is JZBPPXILESXNPK-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)15(16(20)21-3)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,10-11,15,17H,8-9H2,1-3H3,(H,18,19)/t11?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 290.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 80572159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).