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

C35H44N2O6S — CID 3013750

IUPAC(2S)-2-[(4-tert-butylphenyl)sulfonyl-(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)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H44N2O6S/c1-24(2)22-37(44(41,42)26-19-17-25(18-20-26)35(3,4)5)32(33(38)39)16-10-11-21-36-34(40)43-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,24,31-32H,10-11,16,21-23H2,1-5H3,(H,36,40)(H,38,39)/t32-/m0/s1
InChIKeyYIZAIIPIDVPFIM-YTTGMZPUSA-N
MW620.81 g/mol
LogP6.79
Rot. Bonds13

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

(2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013750) has the molecular formula C35H44N2O6S and a molecular weight of 620.81 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID3013750
Molecular FormulaC35H44N2O6S
Molecular Weight620.81 g/mol
Exact Mass620.29
IUPAC Name(2S)-2-[(4-tert-butylphenyl)sulfonyl-(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)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H44N2O6S/c1-24(2)22-37(44(41,42)26-19-17-25(18-20-26)35(3,4)5)32(33(38)39)16-10-11-21-36-34(40)43-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,24,31-32H,10-11,16,21-23H2,1-5H3,(H,36,40)(H,38,39)/t32-/m0/s1
InChIKeyYIZAIIPIDVPFIM-YTTGMZPUSA-N
XLogP6.79
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 56.79
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-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 3013750) is (2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfonyl-(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)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is YIZAIIPIDVPFIM-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H44N2O6S/c1-24(2)22-37(44(41,42)26-19-17-25(18-20-26)35(3,4)5)32(33(38)39)16-10-11-21-36-34(40)43-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,24,31-32H,10-11,16,21-23H2,1-5H3,(H,36,40)(H,38,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 620.81 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).