2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid

C26H42N2O6S — CID 101015975

IUPAC2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid
SMILESC=CCN(CCCCC(NC(=O)CCCCCCCCC)C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H42N2O6S/c1-4-6-7-8-9-10-11-15-25(29)27-24(26(30)31)14-12-13-21-28(20-5-2)35(32,33)23-18-16-22(34-3)17-19-23/h5,16-19,24H,2,4,6-15,20-21H2,1,3H3,(H,27,29)(H,30,31)
InChIKeyOQZVESRUPUUKPW-UHFFFAOYSA-N
MW510.70 g/mol
LogP4.75
Rot. Bonds20

About 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid

2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid (PubChem CID 101015975) has the molecular formula C26H42N2O6S and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid.

Molecular Properties

Compound Name2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid
PubChem CID101015975
Molecular FormulaC26H42N2O6S
Molecular Weight510.70 g/mol
Exact Mass510.28
IUPAC Name2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid
SMILESC=CCN(CCCCC(NC(=O)CCCCCCCCC)C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H42N2O6S/c1-4-6-7-8-9-10-11-15-25(29)27-24(26(30)31)14-12-13-21-28(20-5-2)35(32,33)23-18-16-22(34-3)17-19-23/h5,16-19,24H,2,4,6-15,20-21H2,1,3H3,(H,27,29)(H,30,31)
InChIKeyOQZVESRUPUUKPW-UHFFFAOYSA-N
XLogP4.75
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015981
6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015983
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)acetamide
CID 32510686
(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid
CID 175032297
N-[2-(hydroxyamino)oxyethyl]-4-methoxy-N-nonylbenzenesulfonamide
CID 54451158
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid
CID 101014983
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 17418244

Frequently Asked Questions

What is the IUPAC name of 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid?
The IUPAC name of 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid (CID 101015975) is 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid.
What is the SMILES notation for 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid?
The canonical SMILES for 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid is C=CCN(CCCCC(NC(=O)CCCCCCCCC)C(=O)O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid?
The InChIKey is OQZVESRUPUUKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O6S/c1-4-6-7-8-9-10-11-15-25(29)27-24(26(30)31)14-12-13-21-28(20-5-2)35(32,33)23-18-16-22(34-3)17-19-23/h5,16-19,24H,2,4,6-15,20-21H2,1,3H3,(H,27,29)(H,30,31).
What are the key properties of 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid?
2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid has a molecular weight of 510.70 g/mol, XLogP of 4.75, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid is sourced from PubChem (CID 101015975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).