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

C25H34N2O5S2 — CID 513413

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CSc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H34N2O5S2/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(25(29)30)11-7-8-16-26-24(28)18-33-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyFPCXMILVEIMFDV-QHCPKHFHSA-N
MW506.69 g/mol
LogP4.17
Rot. Bonds14

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

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid (PubChem CID 513413) has the molecular formula C25H34N2O5S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
PubChem CID513413
Molecular FormulaC25H34N2O5S2
Molecular Weight506.69 g/mol
Exact Mass506.19
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CSc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H34N2O5S2/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(25(29)30)11-7-8-16-26-24(28)18-33-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyFPCXMILVEIMFDV-QHCPKHFHSA-N
XLogP4.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.17
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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Related Compounds

(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(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
(2S)-6-(benzylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513415
(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513416
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(phenethylcarbamoylamino)hexanoic acid
CID 513717
(2S)-6-[[benzyl(isopropyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513751
(2S)-6-(diisopropylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3010466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid (CID 513413) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CSc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is FPCXMILVEIMFDV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O5S2/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(25(29)30)11-7-8-16-26-24(28)18-33-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 506.69 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 513413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).