(2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid

C11H17N3O7S — CID 57277523

IUPAC(2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C=CC(N)=O
InChIInChI=1S/C11H17N3O7S/c1-11(2,3)21-10(17)13-8-6(4-5-7(12)15)14(9(8)16)22(18,19)20/h4-6,8H,1-3H3,(H2,12,15)(H,13,17)(H,18,19,20)/t6-,8-/m1/s1
InChIKeyAKYYTJSNRZAKQU-HTRCEHHLSA-N
MW335.34 g/mol
LogP-1.07
Rot. Bonds4

About (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid

(2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 57277523) has the molecular formula C11H17N3O7S and a molecular weight of 335.34 g/mol. Its IUPAC name is (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
PubChem CID57277523
Molecular FormulaC11H17N3O7S
Molecular Weight335.34 g/mol
Exact Mass335.08
IUPAC Name(2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C=CC(N)=O
InChIInChI=1S/C11H17N3O7S/c1-11(2,3)21-10(17)13-8-6(4-5-7(12)15)14(9(8)16)22(18,19)20/h4-6,8H,1-3H3,(H2,12,15)(H,13,17)(H,18,19,20)/t6-,8-/m1/s1
InChIKeyAKYYTJSNRZAKQU-HTRCEHHLSA-N
XLogP-1.07
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid (CID 57277523) is (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C=CC(N)=O.
What is the InChIKey of (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is AKYYTJSNRZAKQU-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H17N3O7S/c1-11(2,3)21-10(17)13-8-6(4-5-7(12)15)14(9(8)16)22(18,19)20/h4-6,8H,1-3H3,(H2,12,15)(H,13,17)(H,18,19,20)/t6-,8-/m1/s1.
What are the key properties of (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid?
(2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 335.34 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3-amino-3-oxoprop-1-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57277523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).