(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid

C9H16N2O6S — CID 61144470

IUPAC(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
SMILESCS(=O)(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O6S/c1-18(16,17)5-4-8(13)11-6(9(14)15)2-3-7(10)12/h6H,2-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyGHUYOLFMLYLTFP-LURJTMIESA-N
MW280.30 g/mol
LogP-1.74
Rot. Bonds8

About (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid (PubChem CID 61144470) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
PubChem CID61144470
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
SMILESCS(=O)(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O6S/c1-18(16,17)5-4-8(13)11-6(9(14)15)2-3-7(10)12/h6H,2-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyGHUYOLFMLYLTFP-LURJTMIESA-N
XLogP-1.74
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid
CID 175084988
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid (CID 61144470) is (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid is CS(=O)(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid?
The InChIKey is GHUYOLFMLYLTFP-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O6S/c1-18(16,17)5-4-8(13)11-6(9(14)15)2-3-7(10)12/h6H,2-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid has a molecular weight of 280.30 g/mol, XLogP of -1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 61144470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).