(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid

C26H37N3O5S — CID 513717

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H37N3O5S/c1-20(2)19-29(35(33,34)23-14-12-21(3)13-15-23)24(25(30)31)11-7-8-17-27-26(32)28-18-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20,24H,7-8,11,16-19H2,1-3H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
InChIKeySJDCULKXPKZGGR-DEOSSOPVSA-N
MW503.67 g/mol
LogP3.81
Rot. Bonds14

About (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid (PubChem CID 513717) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid
PubChem CID513717
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H37N3O5S/c1-20(2)19-29(35(33,34)23-14-12-21(3)13-15-23)24(25(30)31)11-7-8-17-27-26(32)28-18-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20,24H,7-8,11,16-19H2,1-3H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
InChIKeySJDCULKXPKZGGR-DEOSSOPVSA-N
XLogP3.81
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)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

Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 513413
(2S)-6-(9H-fluorene-9-carbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3013761
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 26
CID 23634658
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513407
(2S)-6-[[(2S)-2-hydroxy-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513411
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-oxo-3-phenyl-propanoyl)amino]hexanoic acid
CID 513412
(2S)-6-[[2-(benzenesulfonyl)acetyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid (CID 513717) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid?
The InChIKey is SJDCULKXPKZGGR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-20(2)19-29(35(33,34)23-14-12-21(3)13-15-23)24(25(30)31)11-7-8-17-27-26(32)28-18-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20,24H,7-8,11,16-19H2,1-3H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid has a molecular weight of 503.67 g/mol, XLogP of 3.81, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 513717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).