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

C9H17N3O6S — CID 10637614

IUPAC(2R)-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-NTSWFWBYSA-N
MW295.32 g/mol
LogP-2.59
Rot. Bonds7

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

(2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 10637614) has the molecular formula C9H17N3O6S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID10637614
Molecular FormulaC9H17N3O6S
Molecular Weight295.32 g/mol
Exact Mass295.08
IUPAC Name(2R)-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-NTSWFWBYSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 10637614) is (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-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 (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is QPOFRFGIYSXYSK-NTSWFWBYSA-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 (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
(2R)-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 (2R)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 10637614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).