(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid

C19H31IN2O4S — CID 145473522

IUPAC(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid
SMILESCCCCCCCCc1ccc(N(C)S(=O)(=O)N[C@@H](CI)CC(=O)O)cc1
InChIInChI=1S/C19H31IN2O4S/c1-3-4-5-6-7-8-9-16-10-12-18(13-11-16)22(2)27(25,26)21-17(15-20)14-19(23)24/h10-13,17,21H,3-9,14-15H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyGUSKQWDJWSAKRG-QGZVFWFLSA-N
MW510.44 g/mol
LogP4.14
Rot. Bonds14

About (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid

(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid (PubChem CID 145473522) has the molecular formula C19H31IN2O4S and a molecular weight of 510.44 g/mol. Its IUPAC name is (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid
PubChem CID145473522
Molecular FormulaC19H31IN2O4S
Molecular Weight510.44 g/mol
Exact Mass510.10
IUPAC Name(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid
SMILESCCCCCCCCc1ccc(N(C)S(=O)(=O)N[C@@H](CI)CC(=O)O)cc1
InChIInChI=1S/C19H31IN2O4S/c1-3-4-5-6-7-8-9-16-10-12-18(13-11-16)22(2)27(25,26)21-17(15-20)14-19(23)24/h10-13,17,21H,3-9,14-15H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyGUSKQWDJWSAKRG-QGZVFWFLSA-N
XLogP4.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
(3S)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]pentanoic acid
CID 89472566
(3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid
CID 89472592
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
2-(4-dodecyl-N-ethylanilino)acetic acid
CID 139931897
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
CID 145473442
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
CID 10125882

Frequently Asked Questions

What is the IUPAC name of (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid?
The IUPAC name of (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid (CID 145473522) is (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid?
The canonical SMILES for (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid is CCCCCCCCc1ccc(N(C)S(=O)(=O)N[C@@H](CI)CC(=O)O)cc1.
What is the InChIKey of (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid?
The InChIKey is GUSKQWDJWSAKRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31IN2O4S/c1-3-4-5-6-7-8-9-16-10-12-18(13-11-16)22(2)27(25,26)21-17(15-20)14-19(23)24/h10-13,17,21H,3-9,14-15H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid?
(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid has a molecular weight of 510.44 g/mol, XLogP of 4.14, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid is sourced from PubChem (CID 145473522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).