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

C31H36N2O6S — CID 3013748

IUPAC(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36N2O6S/c1-22(2)20-33(40(37,38)23-12-4-3-5-13-23)29(30(34)35)18-10-11-19-32-31(36)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21H2,1-2H3,(H,32,36)(H,34,35)/t29-/m0/s1
InChIKeyWFVLXAJTZZDGIZ-LJAQVGFWSA-N
MW564.70 g/mol
LogP5.50
Rot. Bonds13

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

(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013748) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID3013748
Molecular FormulaC31H36N2O6S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Name(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36N2O6S/c1-22(2)20-33(40(37,38)23-12-4-3-5-13-23)29(30(34)35)18-10-11-19-32-31(36)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21H2,1-2H3,(H,32,36)(H,34,35)/t29-/m0/s1
InChIKeyWFVLXAJTZZDGIZ-LJAQVGFWSA-N
XLogP5.50
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 55.50
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-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 3013748) is (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is WFVLXAJTZZDGIZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-22(2)20-33(40(37,38)23-12-4-3-5-13-23)29(30(34)35)18-10-11-19-32-31(36)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21H2,1-2H3,(H,32,36)(H,34,35)/t29-/m0/s1.
What are the key properties of (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 564.70 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzenesulfonyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).