butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid

C16H25NO5S — CID 174298948

IUPACbutane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
SMILESC=CCS(=O)(=O)NC(Cc1ccc(O)cc1)C(=O)O.CCCC
InChIInChI=1S/C12H15NO5S.C4H10/c1-2-7-19(17,18)13-11(12(15)16)8-9-3-5-10(14)6-4-9;1-3-4-2/h2-6,11,13-14H,1,7-8H2,(H,15,16);3-4H2,1-2H3
InChIKeyCMKCRIIUQSBDSF-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.30
Rot. Bonds8

About butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid

butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid (PubChem CID 174298948) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid.

Molecular Properties

Compound Namebutane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
PubChem CID174298948
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Namebutane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
SMILESC=CCS(=O)(=O)NC(Cc1ccc(O)cc1)C(=O)O.CCCC
InChIInChI=1S/C12H15NO5S.C4H10/c1-2-7-19(17,18)13-11(12(15)16)8-9-3-5-10(14)6-4-9;1-3-4-2/h2-6,11,13-14H,1,7-8H2,(H,15,16);3-4H2,1-2H3
InChIKeyCMKCRIIUQSBDSF-UHFFFAOYSA-N
XLogP2.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
(2R)-3-(4-hydroxyphenyl)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]propanoic acid
CID 104904509
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
CID 167978342
(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid
CID 104929109
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 167790252
methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 174322747
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
2-(ethoxyamino)-3-(4-hydroxyphenyl)propanoic acid
CID 87113831

Frequently Asked Questions

What is the IUPAC name of butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid?
The IUPAC name of butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid (CID 174298948) is butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid.
What is the SMILES notation for butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid?
The canonical SMILES for butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid is C=CCS(=O)(=O)NC(Cc1ccc(O)cc1)C(=O)O.CCCC.
What is the InChIKey of butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid?
The InChIKey is CMKCRIIUQSBDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S.C4H10/c1-2-7-19(17,18)13-11(12(15)16)8-9-3-5-10(14)6-4-9;1-3-4-2/h2-6,11,13-14H,1,7-8H2,(H,15,16);3-4H2,1-2H3.
What are the key properties of butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid?
butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid has a molecular weight of 343.45 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid is sourced from PubChem (CID 174298948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).