2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid

C17H25NO6S — CID 122111798

IUPAC2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CCCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C17H25NO6S/c1-13(17(20)21)12-18(2)16(19)6-4-5-11-24-14-7-9-15(10-8-14)25(3,22)23/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeySUNPOSVILNMWES-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.82
Rot. Bonds10

About 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid

2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid (PubChem CID 122111798) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
PubChem CID122111798
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CCCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C17H25NO6S/c1-13(17(20)21)12-18(2)16(19)6-4-5-11-24-14-7-9-15(10-8-14)25(3,22)23/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeySUNPOSVILNMWES-UHFFFAOYSA-N
XLogP1.82
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
3-[5-methoxypentanoyl(methyl)amino]-2-methylpropanoic acid
CID 115731246
N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 94815849
N-(cyclopropylmethyl)-N-methyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096284
2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid
CID 122111818
2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
CID 55007680
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid (CID 122111798) is 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid is CC(CN(C)C(=O)CCCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid?
The InChIKey is SUNPOSVILNMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-13(17(20)21)12-18(2)16(19)6-4-5-11-24-14-7-9-15(10-8-14)25(3,22)23/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid?
2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid has a molecular weight of 371.46 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 122111798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).