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

C14H19N3O5S — CID 118291964

IUPAC(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(CC[C@H]2C(=O)N[C@@H]2C(=O)O)s1
InChIInChI=1S/C14H19N3O5S/c1-14(2,3)22-13(21)17-12-15-6-7(23-12)4-5-8-9(11(19)20)16-10(8)18/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)(H,15,17,21)/t8-,9+/m1/s1
InChIKeyAKCNPPOCMQWTLO-BDAKNGLRSA-N
MW341.39 g/mol
LogP1.62
Rot. Bonds5

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

(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118291964) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118291964
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(CC[C@H]2C(=O)N[C@@H]2C(=O)O)s1
InChIInChI=1S/C14H19N3O5S/c1-14(2,3)22-13(21)17-12-15-6-7(23-12)4-5-8-9(11(19)20)16-10(8)18/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)(H,15,17,21)/t8-,9+/m1/s1
InChIKeyAKCNPPOCMQWTLO-BDAKNGLRSA-N
XLogP1.62
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.62
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-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid (CID 118291964) is (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ncc(CC[C@H]2C(=O)N[C@@H]2C(=O)O)s1.
What is the InChIKey of (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is AKCNPPOCMQWTLO-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-14(2,3)22-13(21)17-12-15-6-7(23-12)4-5-8-9(11(19)20)16-10(8)18/h6,8-9H,4-5H2,1-3H3,(H,16,18)(H,19,20)(H,15,17,21)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.62, 5 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-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118291964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).