methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C20H29N3O8S — CID 11887572

IUPACmethyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOCC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C20H29N3O8S/c1-29-13-18(24)23-10-9-22(32(4,27)28)12-17(23)19(25)21-16(20(26)31-3)11-14-5-7-15(30-2)8-6-14/h5-8,16-17H,9-13H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyCNLOWAANMJOATN-IRXDYDNUSA-N
MW471.53 g/mol
LogP-0.99
Rot. Bonds9

About methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 11887572) has the molecular formula C20H29N3O8S and a molecular weight of 471.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID11887572
Molecular FormulaC20H29N3O8S
Molecular Weight471.53 g/mol
Exact Mass471.17
IUPAC Namemethyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOCC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C20H29N3O8S/c1-29-13-18(24)23-10-9-22(32(4,27)28)12-17(23)19(25)21-16(20(26)31-3)11-14-5-7-15(30-2)8-6-14/h5-8,16-17H,9-13H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyCNLOWAANMJOATN-IRXDYDNUSA-N
XLogP-0.99
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 11887572) is methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COCC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is CNLOWAANMJOATN-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N3O8S/c1-29-13-18(24)23-10-9-22(32(4,27)28)12-17(23)19(25)21-16(20(26)31-3)11-14-5-7-15(30-2)8-6-14/h5-8,16-17H,9-13H2,1-4H3,(H,21,25)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 471.53 g/mol, XLogP of -0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 11887572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).