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

C34H42N2O6S — CID 3013744

IUPAC(2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCCC(CC)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42N2O6S/c1-4-25(5-2)22-36(43(40,41)26-19-17-24(3)18-20-26)32(33(37)38)16-10-11-21-35-34(39)42-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,25,31-32H,4-5,10-11,16,21-23H2,1-3H3,(H,35,39)(H,37,38)/t32-/m0/s1
InChIKeyBKZLAIKLTFTJTM-YTTGMZPUSA-N
MW606.79 g/mol
LogP6.58
Rot. Bonds15

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

(2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013744) has the molecular formula C34H42N2O6S and a molecular weight of 606.79 g/mol. Its IUPAC name is (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID3013744
Molecular FormulaC34H42N2O6S
Molecular Weight606.79 g/mol
Exact Mass606.28
IUPAC Name(2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCCC(CC)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42N2O6S/c1-4-25(5-2)22-36(43(40,41)26-19-17-24(3)18-20-26)32(33(37)38)16-10-11-21-35-34(39)42-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,25,31-32H,4-5,10-11,16,21-23H2,1-3H3,(H,35,39)(H,37,38)/t32-/m0/s1
InChIKeyBKZLAIKLTFTJTM-YTTGMZPUSA-N
XLogP6.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 3013744) is (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CCC(CC)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is BKZLAIKLTFTJTM-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H42N2O6S/c1-4-25(5-2)22-36(43(40,41)26-19-17-24(3)18-20-26)32(33(37)38)16-10-11-21-35-34(39)42-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,25,31-32H,4-5,10-11,16,21-23H2,1-3H3,(H,35,39)(H,37,38)/t32-/m0/s1.
What are the key properties of (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 606.79 g/mol, XLogP of 6.58, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).