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

C27H38N2O5S — CID 513404

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H38N2O5S/c1-21(2)20-29(35(33,34)24-17-15-22(3)16-18-24)25(27(31)32)13-7-8-19-28-26(30)14-9-12-23-10-5-4-6-11-23/h4-6,10-11,15-18,21,25H,7-9,12-14,19-20H2,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1
InChIKeyPYLTWZXLMIVOSX-VWLOTQADSA-N
MW502.68 g/mol
LogP4.40
Rot. Bonds15

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

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid (PubChem CID 513404) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid
PubChem CID513404
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H38N2O5S/c1-21(2)20-29(35(33,34)24-17-15-22(3)16-18-24)25(27(31)32)13-7-8-19-28-26(30)14-9-12-23-10-5-4-6-11-23/h4-6,10-11,15-18,21,25H,7-9,12-14,19-20H2,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1
InChIKeyPYLTWZXLMIVOSX-VWLOTQADSA-N
XLogP4.40
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
(2S)-6-[(2-anilinoacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508626
(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
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-(4-phenylbutanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid (CID 513404) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid?
The InChIKey is PYLTWZXLMIVOSX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-21(2)20-29(35(33,34)24-17-15-22(3)16-18-24)25(27(31)32)13-7-8-19-28-26(30)14-9-12-23-10-5-4-6-11-23/h4-6,10-11,15-18,21,25H,7-9,12-14,19-20H2,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid has a molecular weight of 502.68 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 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-(4-phenylbutanoylamino)hexanoic acid is sourced from PubChem (CID 513404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).