2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid

C16H20N2O6S — CID 15934706

IUPAC2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)N(C)CC(=O)O
InChIInChI=1S/C16H20N2O6S/c1-4-12-14(16(22)17(3)9-13(19)20)18(15(12)21)25(23,24)11-7-5-10(2)6-8-11/h5-8,12,14H,4,9H2,1-3H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyDKQIVUKDLNNDLA-JSGCOSHPSA-N
MW368.41 g/mol
LogP0.46
Rot. Bonds6

About 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid

2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid (PubChem CID 15934706) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
PubChem CID15934706
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)N(C)CC(=O)O
InChIInChI=1S/C16H20N2O6S/c1-4-12-14(16(22)17(3)9-13(19)20)18(15(12)21)25(23,24)11-7-5-10(2)6-8-11/h5-8,12,14H,4,9H2,1-3H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyDKQIVUKDLNNDLA-JSGCOSHPSA-N
XLogP0.46
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid (CID 15934706) is 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid is CC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid?
The InChIKey is DKQIVUKDLNNDLA-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-4-12-14(16(22)17(3)9-13(19)20)18(15(12)21)25(23,24)11-7-5-10(2)6-8-11/h5-8,12,14H,4,9H2,1-3H3,(H,19,20)/t12-,14-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid?
2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 15934706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).