2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate

C9H17N3O4S — CID 7021811

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

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

2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate (PubChem CID 7021811) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate
PubChem CID7021811
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCSCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-]
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-6(12-7(13)4-10)9(16)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyHHRODZSXDXMUHS-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate (CID 7021811) is 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate is CSCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
The InChIKey is HHRODZSXDXMUHS-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-17-3-2-6(12-7(13)4-10)9(16)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]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-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 7021811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).