2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate

C9H17N3O4S — CID 7019094

IUPAC2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCSCC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-6(10)9(16)12-4-7(13)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,13)(H,12,16)(H,14,15)/t6-/m0/s1
InChIKeyUZWMJZSOXGOVIN-LURJTMIESA-N
MW263.32 g/mol
LogP-3.67
Rot. Bonds8

About 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate

2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (PubChem CID 7019094) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
PubChem CID7019094
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCSCC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-6(10)9(16)12-4-7(13)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,13)(H,12,16)(H,14,15)/t6-/m0/s1
InChIKeyUZWMJZSOXGOVIN-LURJTMIESA-N
XLogP-3.67
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-3.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate
CID 90658679
(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
CID 7010535
ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate
CID 166117812
(3S)-3-azaniumyl-5-methylsulfanylpentanoate
CID 7014915
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
CID 7408196
ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 5095988
[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate
CID 139065702
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175708766

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (CID 7019094) is 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is CSCC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The InChIKey is UZWMJZSOXGOVIN-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-17-3-2-6(10)9(16)12-4-7(13)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,13)(H,12,16)(H,14,15)/t6-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate has a molecular weight of 263.32 g/mol, XLogP of -3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 7019094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).