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

C9H17N3O5S — CID 11129649

IUPAC4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)=O
InChIInChI=1S/C9H17N3O5S/c1-5(10)8(14)12-4-11-7(13)3-6(9(15)16)18(2)17/h5-6H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t5-,6?,18?/m0/s1
InChIKeySOIZNGPJEYCABA-JVRBKTJKSA-N
MW279.32 g/mol
LogP-2.25
Rot. Bonds7

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

4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid (PubChem CID 11129649) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid
PubChem CID11129649
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)=O
InChIInChI=1S/C9H17N3O5S/c1-5(10)8(14)12-4-11-7(13)3-6(9(15)16)18(2)17/h5-6H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t5-,6?,18?/m0/s1
InChIKeySOIZNGPJEYCABA-JVRBKTJKSA-N
XLogP-2.25
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid?
The IUPAC name of 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid (CID 11129649) is 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid is C[C@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)=O.
What is the InChIKey of 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid?
The InChIKey is SOIZNGPJEYCABA-JVRBKTJKSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-5(10)8(14)12-4-11-7(13)3-6(9(15)16)18(2)17/h5-6H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t5-,6?,18?/m0/s1.
What are the key properties of 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid?
4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid has a molecular weight of 279.32 g/mol, XLogP of -2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfinyl-4-oxobutanoic acid is sourced from PubChem (CID 11129649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).