(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid

C26H36N2O5S — CID 513403

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H36N2O5S/c1-20(2)19-28(34(32,33)23-15-12-21(3)13-16-23)24(26(30)31)11-7-8-18-27-25(29)17-14-22-9-5-4-6-10-22/h4-6,9-10,12-13,15-16,20,24H,7-8,11,14,17-19H2,1-3H3,(H,27,29)(H,30,31)/t24-/m0/s1
InChIKeyWTDVMSFXXBREEA-DEOSSOPVSA-N
MW488.65 g/mol
LogP4.01
Rot. Bonds14

About (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid (PubChem CID 513403) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
PubChem CID513403
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H36N2O5S/c1-20(2)19-28(34(32,33)23-15-12-21(3)13-16-23)24(26(30)31)11-7-8-18-27-25(29)17-14-22-9-5-4-6-10-22/h4-6,9-10,12-13,15-16,20,24H,7-8,11,14,17-19H2,1-3H3,(H,27,29)(H,30,31)/t24-/m0/s1
InChIKeyWTDVMSFXXBREEA-DEOSSOPVSA-N
XLogP4.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid (CID 513403) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid?
The InChIKey is WTDVMSFXXBREEA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-20(2)19-28(34(32,33)23-15-12-21(3)13-16-23)24(26(30)31)11-7-8-18-27-25(29)17-14-22-9-5-4-6-10-22/h4-6,9-10,12-13,15-16,20,24H,7-8,11,14,17-19H2,1-3H3,(H,27,29)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid has a molecular weight of 488.65 g/mol, XLogP of 4.01, 14 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-(3-phenylpropanoylamino)hexanoic acid is sourced from PubChem (CID 513403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).