(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid

C13H17N3O5S — CID 118294563

IUPAC(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(C[C@H]2C(=O)N[C@@H]2C(=O)O)s1
InChIInChI=1S/C13H17N3O5S/c1-13(2,3)21-12(20)16-11-14-5-6(22-11)4-7-8(10(18)19)15-9(7)17/h5,7-8H,4H2,1-3H3,(H,15,17)(H,18,19)(H,14,16,20)/t7-,8+/m1/s1
InChIKeyPPFROWJNUNGLQS-SFYZADRCSA-N
MW327.36 g/mol
LogP1.23
Rot. Bonds4

About (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118294563) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118294563
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(C[C@H]2C(=O)N[C@@H]2C(=O)O)s1
InChIInChI=1S/C13H17N3O5S/c1-13(2,3)21-12(20)16-11-14-5-6(22-11)4-7-8(10(18)19)15-9(7)17/h5,7-8H,4H2,1-3H3,(H,15,17)(H,18,19)(H,14,16,20)/t7-,8+/m1/s1
InChIKeyPPFROWJNUNGLQS-SFYZADRCSA-N
XLogP1.23
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 118294563) is (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ncc(C[C@H]2C(=O)N[C@@H]2C(=O)O)s1.
What is the InChIKey of (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is PPFROWJNUNGLQS-SFYZADRCSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-13(2,3)21-12(20)16-11-14-5-6(22-11)4-7-8(10(18)19)15-9(7)17/h5,7-8H,4H2,1-3H3,(H,15,17)(H,18,19)(H,14,16,20)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118294563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).