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

C10H20N2O5S — CID 61161610

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-4-8(10(14)15)12-9(13)7(11)5-6-18(2,16)17/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXGXSJNIAQVAKPU-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.88
Rot. Bonds8

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

2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid (PubChem CID 61161610) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
PubChem CID61161610
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
SMILESCCCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-4-8(10(14)15)12-9(13)7(11)5-6-18(2,16)17/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXGXSJNIAQVAKPU-UHFFFAOYSA-N
XLogP-0.88
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(2S)-2-aminobutanoyl]amino]pentanoic acid
CID 103869979
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
CID 81078633
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
CID 65292154
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
CID 107471749
2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
(2R)-5-amino-2-[[(2S)-2-aminopentanoyl]amino]-5-oxopentanoic acid
CID 107830315

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid (CID 61161610) is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid is CCCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid?
The InChIKey is XGXSJNIAQVAKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-3-4-8(10(14)15)12-9(13)7(11)5-6-18(2,16)17/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid has a molecular weight of 280.35 g/mol, XLogP of -0.88, 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]pentanoic acid is sourced from PubChem (CID 61161610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).