2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid

C11H22N2O5S — CID 61158997

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-19(3,17)18/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyWTDXCEMPMGPBOR-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.64
Rot. Bonds8

About 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid

2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid (PubChem CID 61158997) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
PubChem CID61158997
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-19(3,17)18/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyWTDXCEMPMGPBOR-UHFFFAOYSA-N
XLogP-0.64
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
2-(2-aminopentanoylamino)-4-methylpentanoic acid
CID 5095064
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175767787
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
CID 81078633
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22411045
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid (CID 61158997) is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid?
The InChIKey is WTDXCEMPMGPBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-19(3,17)18/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid has a molecular weight of 294.37 g/mol, XLogP of -0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 61158997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).