(2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C27H39BClNO6 — CID 66702204

IUPAC(2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)N[C@](CC=Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)(C(=O)O)C1CCCC1
InChIInChI=1S/C27H39BClNO6/c1-24(2,3)34-23(33)30-27(22(31)32,19-12-8-9-13-19)16-10-11-18-14-15-20(21(29)17-18)28-35-25(4,5)26(6,7)36-28/h10-11,14-15,17,19H,8-9,12-13,16H2,1-7H3,(H,30,33)(H,31,32)/t27-/m0/s1
InChIKeyFTSUEVWULIOPDX-MHZLTWQESA-N
MW519.88 g/mol
LogP5.58
Rot. Bonds7

About (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

(2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 66702204) has the molecular formula C27H39BClNO6 and a molecular weight of 519.88 g/mol. Its IUPAC name is (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID66702204
Molecular FormulaC27H39BClNO6
Molecular Weight519.88 g/mol
Exact Mass519.26
IUPAC Name(2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)N[C@](CC=Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)(C(=O)O)C1CCCC1
InChIInChI=1S/C27H39BClNO6/c1-24(2,3)34-23(33)30-27(22(31)32,19-12-8-9-13-19)16-10-11-18-14-15-20(21(29)17-18)28-35-25(4,5)26(6,7)36-28/h10-11,14-15,17,19H,8-9,12-13,16H2,1-7H3,(H,30,33)(H,31,32)/t27-/m0/s1
InChIKeyFTSUEVWULIOPDX-MHZLTWQESA-N
XLogP5.58
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 66702204) is (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is CC(C)(C)OC(=O)N[C@](CC=Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)(C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is FTSUEVWULIOPDX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H39BClNO6/c1-24(2,3)34-23(33)30-27(22(31)32,19-12-8-9-13-19)16-10-11-18-14-15-20(21(29)17-18)28-35-25(4,5)26(6,7)36-28/h10-11,14-15,17,19H,8-9,12-13,16H2,1-7H3,(H,30,33)(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
(2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 519.88 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 66702204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).