2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid

C16H24N2O5S2 — CID 120526468

IUPAC2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)NCCSCC(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O5S2/c1-11-8-12(2)16(13(3)9-11)25(22,23)18-5-4-14(19)17-6-7-24-10-15(20)21/h8-9,18H,4-7,10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCQWLMNXAEODYGA-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.21
Rot. Bonds10

About 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 120526468) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
PubChem CID120526468
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)NCCSCC(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O5S2/c1-11-8-12(2)16(13(3)9-11)25(22,23)18-5-4-14(19)17-6-7-24-10-15(20)21/h8-9,18H,4-7,10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCQWLMNXAEODYGA-UHFFFAOYSA-N
XLogP1.21
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 35515241
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
CID 120526672
2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
(2R)-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119370391
N-[2-(2-fluorophenyl)ethyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 31282077
N-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26577512
(2R)-3-methyl-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119369658
N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 31590226
2-methyl-2-[methyl-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoyl]amino]propanoic acid
CID 120518710
N-(1-amino-2-methylpropan-2-yl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide;hydrochloride
CID 119522413
3-[ethyl-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoyl]amino]propanoic acid
CID 120516640
3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119176966

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid (CID 120526468) is 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid is Cc1cc(C)c(S(=O)(=O)NCCC(=O)NCCSCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is CQWLMNXAEODYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c1-11-8-12(2)16(13(3)9-11)25(22,23)18-5-4-14(19)17-6-7-24-10-15(20)21/h8-9,18H,4-7,10H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).