ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate

C18H27NO9S2 — CID 141417957

IUPACethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)[C@H](C(=O)NOC(C)(C)C)[C@@](O)(c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C18H27NO9S2/c1-7-27-16(21)14(15(20)19-28-17(2,3)4)18(22,30(6,25)26)12-8-10-13(11-9-12)29(5,23)24/h8-11,14,22H,7H2,1-6H3,(H,19,20)/t14-,18+/m0/s1
InChIKeyFDXJHJMSYFJJOS-KBXCAEBGSA-N
MW465.55 g/mol
LogP0.31
Rot. Bonds8

About ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate

ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate (PubChem CID 141417957) has the molecular formula C18H27NO9S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate
PubChem CID141417957
Molecular FormulaC18H27NO9S2
Molecular Weight465.55 g/mol
Exact Mass465.11
IUPAC Nameethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)[C@H](C(=O)NOC(C)(C)C)[C@@](O)(c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C18H27NO9S2/c1-7-27-16(21)14(15(20)19-28-17(2,3)4)18(22,30(6,25)26)12-8-10-13(11-9-12)29(5,23)24/h8-11,14,22H,7H2,1-6H3,(H,19,20)/t14-,18+/m0/s1
InChIKeyFDXJHJMSYFJJOS-KBXCAEBGSA-N
XLogP0.31
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate (CID 141417957) is ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate is CCOC(=O)[C@H](C(=O)NOC(C)(C)C)[C@@](O)(c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O.
What is the InChIKey of ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate?
The InChIKey is FDXJHJMSYFJJOS-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H27NO9S2/c1-7-27-16(21)14(15(20)19-28-17(2,3)4)18(22,30(6,25)26)12-8-10-13(11-9-12)29(5,23)24/h8-11,14,22H,7H2,1-6H3,(H,19,20)/t14-,18+/m0/s1.
What are the key properties of ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate?
ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate has a molecular weight of 465.55 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 141417957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).