tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C30H37Cl2N3O6 — CID 23920029

About tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23920029) has the molecular formula C30H37Cl2N3O6 and a molecular weight of 606.55 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23920029
• Molecular Formula: C30H37Cl2N3O6
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.21
• IUPAC Name: tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H37Cl2N3O6/c1-29(2,3)41-25(37)13-14-30(28(38)35-33-18-19-5-6-19)26(23-12-9-21(31)17-24(23)32)40-27(34-30)20-7-10-22(11-8-20)39-16-4-15-36/h7-12,17,19,26,33,36H,4-6,13-16,18H2,1-3H3,(H,35,38)/t26-,30-/m0/s1
• InChIKey: HFXZWRBHCHEJDM-YZNIXAGQSA-N
• XLogP: 5.16
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23920029) is tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is HFXZWRBHCHEJDM-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H37Cl2N3O6/c1-29(2,3)41-25(37)13-14-30(28(38)35-33-18-19-5-6-19)26(23-12-9-21(31)17-24(23)32)40-27(34-30)20-7-10-22(11-8-20)39-16-4-15-36/h7-12,17,19,26,33,36H,4-6,13-16,18H2,1-3H3,(H,35,38)/t26-,30-/m0/s1.

What are the key properties of tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 606.55 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-4-[(cyclopropylmethylamino)carbamoyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23920029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).