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

C26H36N2O6S — CID 513411

IUPAC(2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H36N2O6S/c1-19(2)18-28(35(33,34)22-14-12-20(3)13-15-22)23(26(31)32)11-7-8-16-27-25(30)24(29)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23-24,29H,7-8,11,16-18H2,1-3H3,(H,27,30)(H,31,32)/t23-,24-/m0/s1
InChIKeyOZFMLABPBWLLNO-ZEQRLZLVSA-N
MW504.65 g/mol
LogP2.99
Rot. Bonds14

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

(2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 513411) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID513411
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC Name(2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H36N2O6S/c1-19(2)18-28(35(33,34)22-14-12-20(3)13-15-22)23(26(31)32)11-7-8-16-27-25(30)24(29)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23-24,29H,7-8,11,16-18H2,1-3H3,(H,27,30)(H,31,32)/t23-,24-/m0/s1
InChIKeyOZFMLABPBWLLNO-ZEQRLZLVSA-N
XLogP2.99
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 513411) is (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is OZFMLABPBWLLNO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-19(2)18-28(35(33,34)22-14-12-20(3)13-15-22)23(26(31)32)11-7-8-16-27-25(30)24(29)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23-24,29H,7-8,11,16-18H2,1-3H3,(H,27,30)(H,31,32)/t23-,24-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 504.65 g/mol, XLogP of 2.99, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 513411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).