4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid

C17H28N2O8S2 — CID 118276939

IUPAC4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1C(CN)CC(=O)O
InChIInChI=1S/C17H28N2O8S2/c1-13-4-5-15(11-16(13)14(12-18)10-17(20)21)19(6-8-26-28(2,22)23)7-9-27-29(3,24)25/h4-5,11,14H,6-10,12,18H2,1-3H3,(H,20,21)
InChIKeyDLIZGGULIUEHLC-UHFFFAOYSA-N
MW452.55 g/mol
LogP0.27
Rot. Bonds13

About 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid

4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid (PubChem CID 118276939) has the molecular formula C17H28N2O8S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
PubChem CID118276939
Molecular FormulaC17H28N2O8S2
Molecular Weight452.55 g/mol
Exact Mass452.13
IUPAC Name4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1C(CN)CC(=O)O
InChIInChI=1S/C17H28N2O8S2/c1-13-4-5-15(11-16(13)14(12-18)10-17(20)21)19(6-8-26-28(2,22)23)7-9-27-29(3,24)25/h4-5,11,14H,6-10,12,18H2,1-3H3,(H,20,21)
InChIKeyDLIZGGULIUEHLC-UHFFFAOYSA-N
XLogP0.27
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
CID 118276543
4-amino-3-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791306
4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
CID 82617488
2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276656
4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid
CID 84691044
CID 140770860
CID 140770860
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
4-amino-3-(2,3-dimethyl-4-pyridinyl)butanoic acid
CID 84676112
(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 10671916
(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
CID 126510911
2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate
CID 89334381
4-amino-3-(2-methylfuran-3-yl)butanoic acid
CID 82601605

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
The IUPAC name of 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid (CID 118276939) is 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid.
What is the SMILES notation for 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
The canonical SMILES for 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid is Cc1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1C(CN)CC(=O)O.
What is the InChIKey of 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
The InChIKey is DLIZGGULIUEHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O8S2/c1-13-4-5-15(11-16(13)14(12-18)10-17(20)21)19(6-8-26-28(2,22)23)7-9-27-29(3,24)25/h4-5,11,14H,6-10,12,18H2,1-3H3,(H,20,21).
What are the key properties of 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid?
4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid has a molecular weight of 452.55 g/mol, XLogP of 0.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[5-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid is sourced from PubChem (CID 118276939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).