2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid

C14H16N2O5S — CID 50851565

IUPAC2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid
SMILESCSc1ccc(CN2C(=O)OC[C@H]2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H16N2O5S/c1-22-10-4-2-9(3-5-10)7-16-11(8-21-14(16)20)13(19)15-6-12(17)18/h2-5,11H,6-8H2,1H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyMODHDBNWMNIJPF-NSHDSACASA-N
MW324.36 g/mol
LogP0.93
Rot. Bonds6

About 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid

2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid (PubChem CID 50851565) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid
PubChem CID50851565
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid
SMILESCSc1ccc(CN2C(=O)OC[C@H]2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H16N2O5S/c1-22-10-4-2-9(3-5-10)7-16-11(8-21-14(16)20)13(19)15-6-12(17)18/h2-5,11H,6-8H2,1H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyMODHDBNWMNIJPF-NSHDSACASA-N
XLogP0.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid (CID 50851565) is 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid is CSc1ccc(CN2C(=O)OC[C@H]2C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid?
The InChIKey is MODHDBNWMNIJPF-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-22-10-4-2-9(3-5-10)7-16-11(8-21-14(16)20)13(19)15-6-12(17)18/h2-5,11H,6-8H2,1H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid?
2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid has a molecular weight of 324.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 50851565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).