tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate

C24H37ClN2O5S — CID 86756751

IUPACtert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
SMILESCC(C)C[C@@H](C(=O)NNS(=O)(=O)CCCCl)[C@H](C/C=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37ClN2O5S/c1-18(2)17-21(22(28)26-27-33(30,31)16-10-15-25)20(23(29)32-24(3,4)5)14-9-13-19-11-7-6-8-12-19/h6-9,11-13,18,20-21,27H,10,14-17H2,1-5H3,(H,26,28)/b13-9+/t20-,21+/m0/s1
InChIKeyVBSQKQMFYHTJLQ-WCWNVHNDSA-N
MW501.09 g/mol
LogP4.29
Rot. Bonds13

About tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate

tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate (PubChem CID 86756751) has the molecular formula C24H37ClN2O5S and a molecular weight of 501.09 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
PubChem CID86756751
Molecular FormulaC24H37ClN2O5S
Molecular Weight501.09 g/mol
Exact Mass500.21
IUPAC Nametert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
SMILESCC(C)C[C@@H](C(=O)NNS(=O)(=O)CCCCl)[C@H](C/C=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37ClN2O5S/c1-18(2)17-21(22(28)26-27-33(30,31)16-10-15-25)20(23(29)32-24(3,4)5)14-9-13-19-11-7-6-8-12-19/h6-9,11-13,18,20-21,27H,10,14-17H2,1-5H3,(H,26,28)/b13-9+/t20-,21+/m0/s1
InChIKeyVBSQKQMFYHTJLQ-WCWNVHNDSA-N
XLogP4.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.09
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
CID 70238670
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231807
(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
CID 100974902
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
CID 102485745
(2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 86757190
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate (CID 86756751) is tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate is CC(C)C[C@@H](C(=O)NNS(=O)(=O)CCCCl)[C@H](C/C=C/c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The InChIKey is VBSQKQMFYHTJLQ-WCWNVHNDSA-N. The full InChI is InChI=1S/C24H37ClN2O5S/c1-18(2)17-21(22(28)26-27-33(30,31)16-10-15-25)20(23(29)32-24(3,4)5)14-9-13-19-11-7-6-8-12-19/h6-9,11-13,18,20-21,27H,10,14-17H2,1-5H3,(H,26,28)/b13-9+/t20-,21+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate has a molecular weight of 501.09 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate is sourced from PubChem (CID 86756751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).