2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid

C13H26N2O5S — CID 65292154

IUPAC2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC(N)CCCC(C)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H26N2O5S/c1-9(5-4-6-10(2)14)12(16)15-11(13(17)18)7-8-21(3,19)20/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUUMKJEHYNUPDAI-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.14
Rot. Bonds10

About 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid

2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 65292154) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID65292154
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC(N)CCCC(C)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H26N2O5S/c1-9(5-4-6-10(2)14)12(16)15-11(13(17)18)7-8-21(3,19)20/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUUMKJEHYNUPDAI-UHFFFAOYSA-N
XLogP0.14
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
CID 81078633
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 104684708
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 107825086
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
CID 107471749
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
6-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methylheptanamide
CID 107221399

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid (CID 65292154) is 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid is CC(N)CCCC(C)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is UUMKJEHYNUPDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-9(5-4-6-10(2)14)12(16)15-11(13(17)18)7-8-21(3,19)20/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 322.43 g/mol, XLogP of 0.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 65292154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).