(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

C13H15N3O8S — CID 13470794

IUPAC(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESNC(=O)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C13H15N3O8S/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22)/t9-,10+/m1/s1
InChIKeyZUDOMRNPGRDHRW-ZJUUUORDSA-N
MW373.34 g/mol
LogP-0.61
Rot. Bonds6

About (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (PubChem CID 13470794) has the molecular formula C13H15N3O8S and a molecular weight of 373.34 g/mol. Its IUPAC name is (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
PubChem CID13470794
Molecular FormulaC13H15N3O8S
Molecular Weight373.34 g/mol
Exact Mass373.06
IUPAC Name(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESNC(=O)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C13H15N3O8S/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22)/t9-,10+/m1/s1
InChIKeyZUDOMRNPGRDHRW-ZJUUUORDSA-N
XLogP-0.61
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (CID 13470794) is (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is NC(=O)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The InChIKey is ZUDOMRNPGRDHRW-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15N3O8S/c14-12(18)23-7-9-10(11(17)16(9)25(20,21)22)15-13(19)24-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,14,18)(H,15,19)(H,20,21,22)/t9-,10+/m1/s1.
What are the key properties of (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid has a molecular weight of 373.34 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 13470794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).