benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

C64H86N10O12S3 — CID 159495612

About benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (PubChem CID 159495612) has the molecular formula C64H86N10O12S3 and a molecular weight of 1283.65 g/mol. Its IUPAC name is benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
• PubChem CID: 159495612
• Molecular Formula: C64H86N10O12S3
• Molecular Weight: 1283.65 g/mol
• Exact Mass: 1282.56
• IUPAC Name: benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CC=O)C(=O)OCc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)OCc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCO)C(=O)OCc2ccccc2)cs1
• InChI: InChI=1S/C24H34N4O4S.C20H27N3O4S.C20H25N3O4S/c1-18(2)22-25-20(17-33-22)15-27(3)24(30)26-21(9-10-28-11-13-31-14-12-28)23(29)32-16-19-7-5-4-6-8-19;2*1-14(2)18-21-16(13-28-18)11-23(3)20(26)22-17(9-10-24)19(25)27-12-15-7-5-4-6-8-15/h4-8,17-18,21H,9-16H2,1-3H3,(H,26,30);4-8,13-14,17,24H,9-12H2,1-3H3,(H,22,26);4-8,10,13-14,17H,9,11-12H2,1-3H3,(H,22,26)/t21-;2*17-/m000/s1
• InChIKey: LYSZAZABFKZEBC-RHUALOOHSA-N
• XLogP: 9.25
• TPSA: 264.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.65
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (CID 159495612) is benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CC=O)C(=O)OCc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)OCc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCO)C(=O)OCc2ccccc2)cs1.

What is the InChIKey of benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

The InChIKey is LYSZAZABFKZEBC-RHUALOOHSA-N. The full InChI is InChI=1S/C24H34N4O4S.C20H27N3O4S.C20H25N3O4S/c1-18(2)22-25-20(17-33-22)15-27(3)24(30)26-21(9-10-28-11-13-31-14-12-28)23(29)32-16-19-7-5-4-6-8-19;2*1-14(2)18-21-16(13-28-18)11-23(3)20(26)22-17(9-10-24)19(25)27-12-15-7-5-4-6-8-15/h4-8,17-18,21H,9-16H2,1-3H3,(H,26,30);4-8,13-14,17,24H,9-12H2,1-3H3,(H,22,26);4-8,10,13-14,17H,9,11-12H2,1-3H3,(H,22,26)/t21-;2*17-/m000/s1.

What are the key properties of benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate has a molecular weight of 1283.65 g/mol, XLogP of 9.25, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 159495612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).