(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid

C13H24N2O6S — CID 120692493

IUPAC(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CNS(=O)(=O)CCOC(C)C)C(=O)O
InChIInChI=1S/C13H24N2O6S/c1-4-5-6-11(13(17)18)15-12(16)9-14-22(19,20)8-7-21-10(2)3/h4-5,10-11,14H,6-9H2,1-3H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyFIRAVVZKHMOWNF-SNAWJCMRSA-N
MW336.41 g/mol
LogP-0.13
Rot. Bonds11

About (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid (PubChem CID 120692493) has the molecular formula C13H24N2O6S and a molecular weight of 336.41 g/mol. Its IUPAC name is (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid
PubChem CID120692493
Molecular FormulaC13H24N2O6S
Molecular Weight336.41 g/mol
Exact Mass336.14
IUPAC Name(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CNS(=O)(=O)CCOC(C)C)C(=O)O
InChIInChI=1S/C13H24N2O6S/c1-4-5-6-11(13(17)18)15-12(16)9-14-22(19,20)8-7-21-10(2)3/h4-5,10-11,14H,6-9H2,1-3H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyFIRAVVZKHMOWNF-SNAWJCMRSA-N
XLogP-0.13
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]propanoic acid
CID 119238322
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]propanoic acid
CID 119349059
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
CID 119177738
2-methyl-5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 104683008
N-(2-amino-2-phenylethyl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide
CID 119527626
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229868
4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid
CID 79593674
2-[3-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]phenyl]acetic acid
CID 119352057
N-(2-amino-2-phenylethyl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide;hydrochloride
CID 119527625
N-(3-aminopropyl)-2-(2-propan-2-yloxyethylsulfonylamino)acetamide;hydrochloride
CID 119405243
(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
CID 120694145

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid (CID 120692493) is (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CNS(=O)(=O)CCOC(C)C)C(=O)O.
What is the InChIKey of (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid?
The InChIKey is FIRAVVZKHMOWNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H24N2O6S/c1-4-5-6-11(13(17)18)15-12(16)9-14-22(19,20)8-7-21-10(2)3/h4-5,10-11,14H,6-9H2,1-3H3,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid has a molecular weight of 336.41 g/mol, XLogP of -0.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).