methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate

C33H40N2O6S — CID 3013763

IUPACmethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H40N2O6S/c1-23(2)21-35(42(38,39)25-18-16-24(3)17-19-25)31(32(36)40-4)15-9-10-20-34-33(37)41-22-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-14,16-19,23,30-31H,9-10,15,20-22H2,1-4H3,(H,34,37)/t31-/m0/s1
InChIKeyDJYRDLYUDRYHFI-HKBQPEDESA-N
MW592.76 g/mol
LogP5.89
Rot. Bonds13

About methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate

methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate (PubChem CID 3013763) has the molecular formula C33H40N2O6S and a molecular weight of 592.76 g/mol. Its IUPAC name is methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
PubChem CID3013763
Molecular FormulaC33H40N2O6S
Molecular Weight592.76 g/mol
Exact Mass592.26
IUPAC Namemethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H40N2O6S/c1-23(2)21-35(42(38,39)25-18-16-24(3)17-19-25)31(32(36)40-4)15-9-10-20-34-33(37)41-22-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-14,16-19,23,30-31H,9-10,15,20-22H2,1-4H3,(H,34,37)/t31-/m0/s1
InChIKeyDJYRDLYUDRYHFI-HKBQPEDESA-N
XLogP5.89
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
The IUPAC name of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate (CID 3013763) is methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
The InChIKey is DJYRDLYUDRYHFI-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40N2O6S/c1-23(2)21-35(42(38,39)25-18-16-24(3)17-19-25)31(32(36)40-4)15-9-10-20-34-33(37)41-22-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-14,16-19,23,30-31H,9-10,15,20-22H2,1-4H3,(H,34,37)/t31-/m0/s1.
What are the key properties of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate has a molecular weight of 592.76 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate is sourced from PubChem (CID 3013763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).