potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate

C25H33KN2O6S — CID 23676901

IUPACpotassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)COc2ccccc2)C(=O)[O-])cc1.[K+]
InChIInChI=1S/C25H34N2O6S.K/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);/q;+1/p-1/t23-;/m0./s1
InChIKeyKDHSXUAEHOMXFB-BQAIUKQQSA-M
MW528.71 g/mol
LogP-0.87
Rot. Bonds14

About potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate

potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate (PubChem CID 23676901) has the molecular formula C25H33KN2O6S and a molecular weight of 528.71 g/mol. Its IUPAC name is potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
PubChem CID23676901
Molecular FormulaC25H33KN2O6S
Molecular Weight528.71 g/mol
Exact Mass528.17
IUPAC Namepotassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)COc2ccccc2)C(=O)[O-])cc1.[K+]
InChIInChI=1S/C25H34N2O6S.K/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);/q;+1/p-1/t23-;/m0./s1
InChIKeyKDHSXUAEHOMXFB-BQAIUKQQSA-M
XLogP-0.87
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578
cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680338
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate
CID 23664282
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
CID 23667960
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide
CID 17247451
(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508537
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
CID 508608
(2S)-6-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508575

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate?
The IUPAC name of potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate (CID 23676901) is potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate.
What is the SMILES notation for potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate?
The canonical SMILES for potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)COc2ccccc2)C(=O)[O-])cc1.[K+].
What is the InChIKey of potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate?
The InChIKey is KDHSXUAEHOMXFB-BQAIUKQQSA-M. The full InChI is InChI=1S/C25H34N2O6S.K/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);/q;+1/p-1/t23-;/m0./s1.
What are the key properties of potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate?
potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate has a molecular weight of 528.71 g/mol, XLogP of -0.87, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate is sourced from PubChem (CID 23676901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).