[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C23H25NO6 — CID 9201548

IUPAC[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H25NO6/c1-14(2)12-17(22(26)28-3)24-20(25)13-29-23(27)21-15-8-4-6-10-18(15)30-19-11-7-5-9-16(19)21/h4-11,14,17,21H,12-13H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyZAUBGSZVFFNLNY-KRWDZBQOSA-N
MW411.45 g/mol
LogP3.17
Rot. Bonds7

About [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 9201548) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID9201548
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H25NO6/c1-14(2)12-17(22(26)28-3)24-20(25)13-29-23(27)21-15-8-4-6-10-18(15)30-19-11-7-5-9-16(19)21/h4-11,14,17,21H,12-13H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyZAUBGSZVFFNLNY-KRWDZBQOSA-N
XLogP3.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 9201548) is [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is ZAUBGSZVFFNLNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25NO6/c1-14(2)12-17(22(26)28-3)24-20(25)13-29-23(27)21-15-8-4-6-10-18(15)30-19-11-7-5-9-16(19)21/h4-11,14,17,21H,12-13H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 9201548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).