3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate

C12H16ClIN2O6S — CID 174417184

IUPAC3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate
SMILESCCOC(=O)Cl.NCC(NS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C9H11IN2O4S.C3H5ClO2/c10-6-1-3-7(4-2-6)17(15,16)12-8(5-11)9(13)14;1-2-6-3(4)5/h1-4,8,12H,5,11H2,(H,13,14);2H2,1H3
InChIKeyYYEWKELVOQFWER-UHFFFAOYSA-N
MW478.69 g/mol
LogP1.36
Rot. Bonds6

About 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate

3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate (PubChem CID 174417184) has the molecular formula C12H16ClIN2O6S and a molecular weight of 478.69 g/mol. Its IUPAC name is 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate.

Molecular Properties

Compound Name3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate
PubChem CID174417184
Molecular FormulaC12H16ClIN2O6S
Molecular Weight478.69 g/mol
Exact Mass477.95
IUPAC Name3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate
SMILESCCOC(=O)Cl.NCC(NS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C9H11IN2O4S.C3H5ClO2/c10-6-1-3-7(4-2-6)17(15,16)12-8(5-11)9(13)14;1-2-6-3(4)5/h1-4,8,12H,5,11H2,(H,13,14);2H2,1H3
InChIKeyYYEWKELVOQFWER-UHFFFAOYSA-N
XLogP1.36
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride
CID 86754155
3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
CID 54072667
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
2-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 71945727
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate?
The IUPAC name of 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate (CID 174417184) is 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate.
What is the SMILES notation for 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate?
The canonical SMILES for 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate is CCOC(=O)Cl.NCC(NS(=O)(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate?
The InChIKey is YYEWKELVOQFWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4S.C3H5ClO2/c10-6-1-3-7(4-2-6)17(15,16)12-8(5-11)9(13)14;1-2-6-3(4)5/h1-4,8,12H,5,11H2,(H,13,14);2H2,1H3.
What are the key properties of 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate?
3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate has a molecular weight of 478.69 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate is sourced from PubChem (CID 174417184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).