(2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid

C33H40N2O6S — CID 3013757

IUPAC(2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C33H40N2O6S/c1-23(2)21-35(42(39,40)25-18-16-24(3)17-19-25)31(32(36)37)15-5-4-10-20-34-33(38)41-22-30-28-13-8-6-11-26(28)27-12-7-9-14-29(27)30/h6-9,11-14,16-19,23,30-31H,4-5,10,15,20-22H2,1-3H3,(H,34,38)(H,36,37)/t31-/m0/s1
InChIKeyWJYBOZSSCRRGTK-HKBQPEDESA-N
MW592.76 g/mol
LogP6.19
Rot. Bonds14

About (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid

(2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid (PubChem CID 3013757) has the molecular formula C33H40N2O6S and a molecular weight of 592.76 g/mol. Its IUPAC name is (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid
PubChem CID3013757
Molecular FormulaC33H40N2O6S
Molecular Weight592.76 g/mol
Exact Mass592.26
IUPAC Name(2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C33H40N2O6S/c1-23(2)21-35(42(39,40)25-18-16-24(3)17-19-25)31(32(36)37)15-5-4-10-20-34-33(38)41-22-30-28-13-8-6-11-26(28)27-12-7-9-14-29(27)30/h6-9,11-14,16-19,23,30-31H,4-5,10,15,20-22H2,1-3H3,(H,34,38)(H,36,37)/t31-/m0/s1
InChIKeyWJYBOZSSCRRGTK-HKBQPEDESA-N
XLogP6.19
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 56.19
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)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid?
The IUPAC name of (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid (CID 3013757) is (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid.
What is the SMILES notation for (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid?
The canonical SMILES for (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid?
The InChIKey is WJYBOZSSCRRGTK-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40N2O6S/c1-23(2)21-35(42(39,40)25-18-16-24(3)17-19-25)31(32(36)37)15-5-4-10-20-34-33(38)41-22-30-28-13-8-6-11-26(28)27-12-7-9-14-29(27)30/h6-9,11-14,16-19,23,30-31H,4-5,10,15,20-22H2,1-3H3,(H,34,38)(H,36,37)/t31-/m0/s1.
What are the key properties of (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid?
(2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid has a molecular weight of 592.76 g/mol, XLogP of 6.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]heptanoic acid is sourced from PubChem (CID 3013757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).