tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate

C23H30ClF3N2O5 — CID 126504110

About tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate

tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate (PubChem CID 126504110) has the molecular formula C23H30ClF3N2O5 and a molecular weight of 506.95 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
• PubChem CID: 126504110
• Molecular Formula: C23H30ClF3N2O5
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.18
• IUPAC Name: tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
• SMILES: C=CCOC(=O)N[C@H](C(=O)Nc1cc([C@@H](C)CC(=O)OC(C)(C)C)ccc1Cl)C(C)C(F)(F)F
• InChI: InChI=1S/C23H30ClF3N2O5/c1-7-10-33-21(32)29-19(14(3)23(25,26)27)20(31)28-17-12-15(8-9-16(17)24)13(2)11-18(30)34-22(4,5)6/h7-9,12-14,19H,1,10-11H2,2-6H3,(H,28,31)(H,29,32)/t13-,14?,19-/m0/s1
• InChIKey: AGHNGQBFSBWBBB-JGXRURKYSA-N
• XLogP: 5.59
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate?

The IUPAC name of tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate (CID 126504110) is tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate.

What is the SMILES notation for tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate?

The canonical SMILES for tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate is C=CCOC(=O)N[C@H](C(=O)Nc1cc([C@@H](C)CC(=O)OC(C)(C)C)ccc1Cl)C(C)C(F)(F)F.

What is the InChIKey of tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate?

The InChIKey is AGHNGQBFSBWBBB-JGXRURKYSA-N. The full InChI is InChI=1S/C23H30ClF3N2O5/c1-7-10-33-21(32)29-19(14(3)23(25,26)27)20(31)28-17-12-15(8-9-16(17)24)13(2)11-18(30)34-22(4,5)6/h7-9,12-14,19H,1,10-11H2,2-6H3,(H,28,31)(H,29,32)/t13-,14?,19-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate?

tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate has a molecular weight of 506.95 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate is sourced from PubChem (CID 126504110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).