(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C31H35FN2O6S — CID 3013752

IUPAC(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H35FN2O6S/c1-21(2)19-34(41(38,39)23-16-14-22(32)15-17-23)29(30(35)36)13-7-8-18-33-31(37)40-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1
InChIKeyFXKDMLDFKKLUEV-LJAQVGFWSA-N
MW582.69 g/mol
LogP5.63
Rot. Bonds13

About (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 3013752) has the molecular formula C31H35FN2O6S and a molecular weight of 582.69 g/mol. Its IUPAC name is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID3013752
Molecular FormulaC31H35FN2O6S
Molecular Weight582.69 g/mol
Exact Mass582.22
IUPAC Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H35FN2O6S/c1-21(2)19-34(41(38,39)23-16-14-22(32)15-17-23)29(30(35)36)13-7-8-18-33-31(37)40-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1
InChIKeyFXKDMLDFKKLUEV-LJAQVGFWSA-N
XLogP5.63
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid with MolForge

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Related Compounds

sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 23385770
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 58624308
(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid
CID 86604347
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 3013752) is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is FXKDMLDFKKLUEV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35FN2O6S/c1-21(2)19-34(41(38,39)23-16-14-22(32)15-17-23)29(30(35)36)13-7-8-18-33-31(37)40-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 582.69 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 3013752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).