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

C19H27N3O7S — CID 122696385

IUPAC(2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(CC[C@H]2C(=O)N[C@@H]2C(=O)O)s1
InChIInChI=1S/C19H27N3O7S/c1-18(2,3)28-16(26)22(17(27)29-19(4,5)6)15-20-9-10(30-15)7-8-11-12(14(24)25)21-13(11)23/h9,11-12H,7-8H2,1-6H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1
InChIKeyNYHLCEJUKBPZRW-NEPJUHHUSA-N
MW441.51 g/mol
LogP2.95
Rot. Bonds5

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

(2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 122696385) has the molecular formula C19H27N3O7S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID122696385
Molecular FormulaC19H27N3O7S
Molecular Weight441.51 g/mol
Exact Mass441.16
IUPAC Name(2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(CC[C@H]2C(=O)N[C@@H]2C(=O)O)s1
InChIInChI=1S/C19H27N3O7S/c1-18(2,3)28-16(26)22(17(27)29-19(4,5)6)15-20-9-10(30-15)7-8-11-12(14(24)25)21-13(11)23/h9,11-12H,7-8H2,1-6H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1
InChIKeyNYHLCEJUKBPZRW-NEPJUHHUSA-N
XLogP2.95
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid (CID 122696385) is (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(CC[C@H]2C(=O)N[C@@H]2C(=O)O)s1.
What is the InChIKey of (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is NYHLCEJUKBPZRW-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H27N3O7S/c1-18(2,3)28-16(26)22(17(27)29-19(4,5)6)15-20-9-10(30-15)7-8-11-12(14(24)25)21-13(11)23/h9,11-12H,7-8H2,1-6H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 122696385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).