2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid

C11H22N2O6S — CID 81078633

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O6S/c1-19-6-3-4-9(11(15)16)13-10(14)8(12)5-7-20(2,17)18/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQPDKTLWIEMLOCL-UHFFFAOYSA-N
MW310.37 g/mol
LogP-1.26
Rot. Bonds10

About 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid

2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid (PubChem CID 81078633) has the molecular formula C11H22N2O6S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
PubChem CID81078633
Molecular FormulaC11H22N2O6S
Molecular Weight310.37 g/mol
Exact Mass310.12
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O6S/c1-19-6-3-4-9(11(15)16)13-10(14)8(12)5-7-20(2,17)18/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQPDKTLWIEMLOCL-UHFFFAOYSA-N
XLogP-1.26
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81088787
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
2-[(2-amino-4-methoxybutanoyl)amino]-3-hydroxypropanoic acid
CID 62475206
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
CID 65292154
2-[(3-amino-2-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 114145147
4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 55080631
(2R)-4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 107824480

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid (CID 81078633) is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid is COCCCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid?
The InChIKey is QPDKTLWIEMLOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6S/c1-19-6-3-4-9(11(15)16)13-10(14)8(12)5-7-20(2,17)18/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid has a molecular weight of 310.37 g/mol, XLogP of -1.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81078633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).