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

C32H38N2O6S — CID 3013742

IUPAC(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H38N2O6S/c1-22(2)20-34(41(38,39)24-17-15-23(3)16-18-24)30(31(35)36)14-8-9-19-33-32(37)40-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H,33,37)(H,35,36)/t30-/m0/s1
InChIKeyUXBUYQULNOSYKV-PMERELPUSA-N
MW578.73 g/mol
LogP5.80
Rot. Bonds13

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

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 3013742) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID3013742
Molecular FormulaC32H38N2O6S
Molecular Weight578.73 g/mol
Exact Mass578.25
IUPAC Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H38N2O6S/c1-22(2)20-34(41(38,39)24-17-15-23(3)16-18-24)30(31(35)36)14-8-9-19-33-32(37)40-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H,33,37)(H,35,36)/t30-/m0/s1
InChIKeyUXBUYQULNOSYKV-PMERELPUSA-N
XLogP5.80
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 55.80
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-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid with MolForge

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Related Compounds

(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 6480225
Fmoc-Lys(Boc)-OH
CID 2724628
Fmoc-Arg(Tos)-OH
CID 3010412
(2R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid
CID 978332
2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylbutanoic acid
CID 3296415
N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-phenyl-L-alanine
CID 100105
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 3013742) is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is UXBUYQULNOSYKV-PMERELPUSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-22(2)20-34(41(38,39)24-17-15-23(3)16-18-24)30(31(35)36)14-8-9-19-33-32(37)40-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H,33,37)(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 578.73 g/mol, XLogP of 5.80, 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-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 3013742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).