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(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid

C16H23NO6S — CID 120968725

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid
SMILESCCOC(=O)Cc1cccc(S(=O)(=O)NC(C(=O)O)[C@@H](C)CC)c1
InChIInChI=1S/C16H23NO6S/c1-4-11(3)15(16(19)20)17-24(21,22)13-8-6-7-12(9-13)10-14(18)23-5-2/h6-9,11,15,17H,4-5,10H2,1-3H3,(H,19,20)/t11-,15?/m0/s1
InChIKeyLXJPTHSEKSZLHG-VPHXOMNUSA-N
MW357.43 g/mol
LogP1.57
Rot. Bonds9

About (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid

(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid (PubChem CID 120968725) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid
PubChem CID120968725
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid
SMILESCCOC(=O)Cc1cccc(S(=O)(=O)NC(C(=O)O)[C@@H](C)CC)c1
InChIInChI=1S/C16H23NO6S/c1-4-11(3)15(16(19)20)17-24(21,22)13-8-6-7-12(9-13)10-14(18)23-5-2/h6-9,11,15,17H,4-5,10H2,1-3H3,(H,19,20)/t11-,15?/m0/s1
InChIKeyLXJPTHSEKSZLHG-VPHXOMNUSA-N
XLogP1.57
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid (CID 120968725) is (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid is CCOC(=O)Cc1cccc(S(=O)(=O)NC(C(=O)O)[C@@H](C)CC)c1.
What is the InChIKey of (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid?
The InChIKey is LXJPTHSEKSZLHG-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-4-11(3)15(16(19)20)17-24(21,22)13-8-6-7-12(9-13)10-14(18)23-5-2/h6-9,11,15,17H,4-5,10H2,1-3H3,(H,19,20)/t11-,15?/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid has a molecular weight of 357.43 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 120968725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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