(2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C31H36N2O5S — CID 3013761

IUPAC(2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C31H36N2O5S/c1-21(2)20-33(39(37,38)23-17-15-22(3)16-18-23)28(31(35)36)14-8-9-19-32-30(34)29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h4-7,10-13,15-18,21,28-29H,8-9,14,19-20H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyMVDMGLVYSRWMHM-NDEPHWFRSA-N
MW548.71 g/mol
LogP5.19
Rot. Bonds12

About (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 3013761) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID3013761
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Name(2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C31H36N2O5S/c1-21(2)20-33(39(37,38)23-17-15-22(3)16-18-23)28(31(35)36)14-8-9-19-32-30(34)29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h4-7,10-13,15-18,21,28-29H,8-9,14,19-20H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyMVDMGLVYSRWMHM-NDEPHWFRSA-N
XLogP5.19
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3013742
(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 6480225
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(p-tolylsulfonylamino)hexanoic acid
CID 3013737
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(p-tolylsulfonylamino)pentanoic acid
CID 3013738
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(p-tolylsulfonylamino)hexanoic acid
CID 3013740
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3013741
(2S)-2-[benzyl(p-tolylsulfonyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013743
(2S)-2-[2-ethylbutyl(p-tolylsulfonyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013744
(2S)-2-[cyclopropylmethyl(p-tolylsulfonyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013746
(2S)-2-[benzenesulfonyl(isobutyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013748
(2S)-2-[(4-tert-butylphenyl)sulfonyl-isobutyl-amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013750

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 3013761) is (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is MVDMGLVYSRWMHM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-21(2)20-33(39(37,38)23-17-15-22(3)16-18-23)28(31(35)36)14-8-9-19-32-30(34)29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h4-7,10-13,15-18,21,28-29H,8-9,14,19-20H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 548.71 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 3013761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).