(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C35H36N2O6S — CID 3013743

IUPAC(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C35H36N2O6S/c1-25-18-20-27(21-19-25)44(41,42)37(23-26-11-3-2-4-12-26)33(34(38)39)17-9-10-22-36-35(40)43-24-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32/h2-8,11-16,18-21,32-33H,9-10,17,22-24H2,1H3,(H,36,40)(H,38,39)/t33-/m0/s1
InChIKeySCPPGKSTBURNFW-XIFFEERXSA-N
MW612.75 g/mol
LogP6.35
Rot. Bonds13

About (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013743) has the molecular formula C35H36N2O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID3013743
Molecular FormulaC35H36N2O6S
Molecular Weight612.75 g/mol
Exact Mass612.23
IUPAC Name(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C35H36N2O6S/c1-25-18-20-27(21-19-25)44(41,42)37(23-26-11-3-2-4-12-26)33(34(38)39)17-9-10-22-36-35(40)43-24-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32/h2-8,11-16,18-21,32-33H,9-10,17,22-24H2,1H3,(H,36,40)(H,38,39)/t33-/m0/s1
InChIKeySCPPGKSTBURNFW-XIFFEERXSA-N
XLogP6.35
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 3013743) is (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is SCPPGKSTBURNFW-XIFFEERXSA-N. The full InChI is InChI=1S/C35H36N2O6S/c1-25-18-20-27(21-19-25)44(41,42)37(23-26-11-3-2-4-12-26)33(34(38)39)17-9-10-22-36-35(40)43-24-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32/h2-8,11-16,18-21,32-33H,9-10,17,22-24H2,1H3,(H,36,40)(H,38,39)/t33-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 612.75 g/mol, XLogP of 6.35, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).