[(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium

C11H25N3O3S+2 — CID 59502438

IUPAC[(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium
SMILESCSCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O
InChIInChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/p+2/t8-,9+/m0/s1
InChIKeyXBZOQGHZGQLEQO-DTWKUNHWSA-P
MW279.41 g/mol
LogP-1.67
Rot. Bonds10

About [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium

[(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium (PubChem CID 59502438) has the molecular formula C11H25N3O3S+2 and a molecular weight of 279.41 g/mol. Its IUPAC name is [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium
PubChem CID59502438
Molecular FormulaC11H25N3O3S+2
Molecular Weight279.41 g/mol
Exact Mass279.16
IUPAC Name[(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium
SMILESCSCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O
InChIInChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/p+2/t8-,9+/m0/s1
InChIKeyXBZOQGHZGQLEQO-DTWKUNHWSA-P
XLogP-1.67
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium with MolForge

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Related Compounds

(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
CID 170843089
CID 170843089

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium?
The IUPAC name of [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium (CID 59502438) is [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium.
What is the SMILES notation for [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium?
The canonical SMILES for [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium is CSCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O.
What is the InChIKey of [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium?
The InChIKey is XBZOQGHZGQLEQO-DTWKUNHWSA-P. The full InChI is InChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/p+2/t8-,9+/m0/s1.
What are the key properties of [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium?
[(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium has a molecular weight of 279.41 g/mol, XLogP of -1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 59502438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).