benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid

C94H135N17O19S5 — CID 160687417

About benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid

benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid (PubChem CID 160687417) has the molecular formula C94H135N17O19S5 and a molecular weight of 1967.55 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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid.

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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid
• PubChem CID: 160687417
• Molecular Formula: C94H135N17O19S5
• Molecular Weight: 1967.55 g/mol
• Exact Mass: 1965.87
• IUPAC Name: benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)O)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.CC(C)c1nc(CN(C)C(=O)N[C@H]2CCOC2=O)cs1.COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H34N4O4S.2C20H27N3O4S.C17H28N4O4S.C13H19N3O3S/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;1-14(2)18-21-16(13-28-18)10-23(3)20(25)22-17(12-26-4)19(24)27-11-15-8-6-5-7-9-15;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;1-12(2)15-18-13(11-26-15)10-20(3)17(24)19-14(16(22)23)4-5-21-6-8-25-9-7-21;1-8(2)11-14-9(7-20-11)6-16(3)13(18)15-10-4-5-19-12(10)17/h4-8,17-18,21H,9-16H2,1-3H3,(H,26,30);5-9,13-14,17H,10-12H2,1-4H3,(H,22,25);4-8,13-14,17,24H,9-12H2,1-3H3,(H,22,26);11-12,14H,4-10H2,1-3H3,(H,19,24)(H,22,23);7-8,10H,4-6H2,1-3H3,(H,15,18)/t21-;2*17-;14-;10-/m00000/s1
• InChIKey: ROYHIWXDIRPGJE-MTKAQYDGSA-N
• XLogP: 12.62
• TPSA: 423.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.55
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid?

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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid (CID 160687417) is benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid.

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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid?

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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)O)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.CC(C)c1nc(CN(C)C(=O)N[C@H]2CCOC2=O)cs1.COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)OCc1ccccc1.

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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid?

The InChIKey is ROYHIWXDIRPGJE-MTKAQYDGSA-N. The full InChI is InChI=1S/C24H34N4O4S.2C20H27N3O4S.C17H28N4O4S.C13H19N3O3S/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;1-14(2)18-21-16(13-28-18)10-23(3)20(25)22-17(12-26-4)19(24)27-11-15-8-6-5-7-9-15;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;1-12(2)15-18-13(11-26-15)10-20(3)17(24)19-14(16(22)23)4-5-21-6-8-25-9-7-21;1-8(2)11-14-9(7-20-11)6-16(3)13(18)15-10-4-5-19-12(10)17/h4-8,17-18,21H,9-16H2,1-3H3,(H,26,30);5-9,13-14,17H,10-12H2,1-4H3,(H,22,25);4-8,13-14,17,24H,9-12H2,1-3H3,(H,22,26);11-12,14H,4-10H2,1-3H3,(H,19,24)(H,22,23);7-8,10H,4-6H2,1-3H3,(H,15,18)/t21-;2*17-;14-;10-/m00000/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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid?

benzyl (2S)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;benzyl (2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid has a molecular weight of 1967.55 g/mol, XLogP of 12.62, 40 rotatable bonds, 7 hydrogen bond donors, and 30 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)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;benzyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 160687417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).