(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride

C11H16ClIN2O4S — CID 86754155

IUPAC(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride
SMILESCCNC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)O.Cl
InChIInChI=1S/C11H15IN2O4S.ClH/c1-2-13-7-10(11(15)16)14-19(17,18)9-5-3-8(12)4-6-9;/h3-6,10,13-14H,2,7H2,1H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyLTSGXSRVRJGABJ-PPHPATTJSA-N
MW434.68 g/mol
LogP1.05
Rot. Bonds7

About (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride

(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride (PubChem CID 86754155) has the molecular formula C11H16ClIN2O4S and a molecular weight of 434.68 g/mol. Its IUPAC name is (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride
PubChem CID86754155
Molecular FormulaC11H16ClIN2O4S
Molecular Weight434.68 g/mol
Exact Mass433.96
IUPAC Name(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride
SMILESCCNC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)O.Cl
InChIInChI=1S/C11H15IN2O4S.ClH/c1-2-13-7-10(11(15)16)14-19(17,18)9-5-3-8(12)4-6-9;/h3-6,10,13-14H,2,7H2,1H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyLTSGXSRVRJGABJ-PPHPATTJSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.68
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate
CID 174417184
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
2-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 71945727
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-3-fluoro-2-[(4-propylphenyl)sulfonylamino]propanoic acid
CID 167947824
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride (CID 86754155) is (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride is CCNC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)O.Cl.
What is the InChIKey of (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride?
The InChIKey is LTSGXSRVRJGABJ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15IN2O4S.ClH/c1-2-13-7-10(11(15)16)14-19(17,18)9-5-3-8(12)4-6-9;/h3-6,10,13-14H,2,7H2,1H3,(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride?
(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride has a molecular weight of 434.68 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 86754155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).