4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid

C10H19N3O6S — CID 10935777

IUPAC4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCC(NC(=O)CC(C(=O)O)S(C)(=O)=O)NC(=O)[C@H](C)N
InChIInChI=1S/C10H19N3O6S/c1-5(11)9(15)13-6(2)12-8(14)4-7(10(16)17)20(3,18)19/h5-7H,4,11H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t5-,6?,7?/m0/s1
InChIKeyVPBUWYJFKFDHCZ-VTSJMVTISA-N
MW309.34 g/mol
LogP-2.20
Rot. Bonds7

About 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid

4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 10935777) has the molecular formula C10H19N3O6S and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID10935777
Molecular FormulaC10H19N3O6S
Molecular Weight309.34 g/mol
Exact Mass309.10
IUPAC Name4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCC(NC(=O)CC(C(=O)O)S(C)(=O)=O)NC(=O)[C@H](C)N
InChIInChI=1S/C10H19N3O6S/c1-5(11)9(15)13-6(2)12-8(14)4-7(10(16)17)20(3,18)19/h5-7H,4,11H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t5-,6?,7?/m0/s1
InChIKeyVPBUWYJFKFDHCZ-VTSJMVTISA-N
XLogP-2.20
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-2.20
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 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid (CID 10935777) is 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid is CC(NC(=O)CC(C(=O)O)S(C)(=O)=O)NC(=O)[C@H](C)N.
What is the InChIKey of 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is VPBUWYJFKFDHCZ-VTSJMVTISA-N. The full InChI is InChI=1S/C10H19N3O6S/c1-5(11)9(15)13-6(2)12-8(14)4-7(10(16)17)20(3,18)19/h5-7H,4,11H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t5-,6?,7?/m0/s1.
What are the key properties of 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid?
4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid has a molecular weight of 309.34 g/mol, XLogP of -2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]amino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 10935777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).