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

C28H30N2O6S — CID 3013737

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C28H30N2O6S/c1-19-13-15-20(16-14-19)37(34,35)29-17-7-6-12-26(27(31)32)30-28(33)36-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26,29H,6-7,12,17-18H2,1H3,(H,30,33)(H,31,32)/t26-/m0/s1
InChIKeyWIACKTUQKMCUJV-SANMLTNESA-N
MW522.62 g/mol
LogP4.44
Rot. Bonds11

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid (PubChem CID 3013737) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid
PubChem CID3013737
Molecular FormulaC28H30N2O6S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C28H30N2O6S/c1-19-13-15-20(16-14-19)37(34,35)29-17-7-6-12-26(27(31)32)30-28(33)36-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26,29H,6-7,12,17-18H2,1H3,(H,30,33)(H,31,32)/t26-/m0/s1
InChIKeyWIACKTUQKMCUJV-SANMLTNESA-N
XLogP4.44
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.44
H-Bond Donors ≤ 53
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-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid (CID 3013737) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid is Cc1ccc(S(=O)(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is WIACKTUQKMCUJV-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-19-13-15-20(16-14-19)37(34,35)29-17-7-6-12-26(27(31)32)30-28(33)36-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26,29H,6-7,12,17-18H2,1H3,(H,30,33)(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 522.62 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 3013737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).