cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate

C21H28F3NO5 — CID 51355076

IUPACcyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C21H28F3NO5/c1-21(2,3)30-20(28)25-17(11-18(26)29-12-7-5-4-6-8-12)19(27)13-9-15(23)16(24)10-14(13)22/h9-10,12,17,19,27H,4-8,11H2,1-3H3,(H,25,28)/t17-,19?/m0/s1
InChIKeyDXQSZBOUCDFACL-KKFHFHRHSA-N
MW431.45 g/mol
LogP4.30
Rot. Bonds6

About cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate

cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 51355076) has the molecular formula C21H28F3NO5 and a molecular weight of 431.45 g/mol. Its IUPAC name is cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID51355076
Molecular FormulaC21H28F3NO5
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Namecyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C21H28F3NO5/c1-21(2,3)30-20(28)25-17(11-18(26)29-12-7-5-4-6-8-12)19(27)13-9-15(23)16(24)10-14(13)22/h9-10,12,17,19,27H,4-8,11H2,1-3H3,(H,25,28)/t17-,19?/m0/s1
InChIKeyDXQSZBOUCDFACL-KKFHFHRHSA-N
XLogP4.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate (CID 51355076) is cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(O)c1cc(F)c(F)cc1F.
What is the InChIKey of cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is DXQSZBOUCDFACL-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H28F3NO5/c1-21(2,3)30-20(28)25-17(11-18(26)29-12-7-5-4-6-8-12)19(27)13-9-15(23)16(24)10-14(13)22/h9-10,12,17,19,27H,4-8,11H2,1-3H3,(H,25,28)/t17-,19?/m0/s1.
What are the key properties of cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 431.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 51355076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).