(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

C9H17N3O6S — CID 101033114

IUPAC(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)NCNC(=O)C[C@@H](C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H17N3O6S/c1-5(10)8(14)12-4-11-7(13)3-6(9(15)16)19(2,17)18/h5-6H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1
InChIKeyQPOFRFGIYSXYSK-WDSKDSINSA-N
MW295.32 g/mol
LogP-2.59
Rot. Bonds7

About (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 101033114) has the molecular formula C9H17N3O6S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID101033114
Molecular FormulaC9H17N3O6S
Molecular Weight295.32 g/mol
Exact Mass295.08
IUPAC Name(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)NCNC(=O)C[C@@H](C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H17N3O6S/c1-5(10)8(14)12-4-11-7(13)3-6(9(15)16)19(2,17)18/h5-6H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1
InChIKeyQPOFRFGIYSXYSK-WDSKDSINSA-N
XLogP-2.59
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Pantocin B
CID 10637614
4-[(2-Aminopropanoylamino)methylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 85214812
4-[[1-[Cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927231
4-[[1-(2-Cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927232
4-[[1-(1-Cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927235
4-[[1-[Cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927457
4-[[1-(Cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927463
4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid
CID 145216358
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 10871018
4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 10902505
2-methylsulfonyl-4-oxo-4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methylamino]butanoic acid
CID 10925280
4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid
CID 10935777

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 101033114) is (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is C[C@H](N)C(=O)NCNC(=O)C[C@@H](C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is QPOFRFGIYSXYSK-WDSKDSINSA-N. The full InChI is InChI=1S/C9H17N3O6S/c1-5(10)8(14)12-4-11-7(13)3-6(9(15)16)19(2,17)18/h5-6H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1.
What are the key properties of (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid has a molecular weight of 295.32 g/mol, XLogP of -2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 101033114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).