S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate

C9H17N3O3S — CID 21156299

IUPACS-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)[C@H](C)NC(=O)CN
InChIInChI=1S/C9H17N3O3S/c1-6(12-8(14)5-10)9(15)11-3-4-16-7(2)13/h6H,3-5,10H2,1-2H3,(H,11,15)(H,12,14)/t6-/m0/s1
InChIKeyBSFOVBQJAWQHPM-LURJTMIESA-N
MW247.32 g/mol
LogP-1.15
Rot. Bonds6

About S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate

S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate (PubChem CID 21156299) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate
PubChem CID21156299
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC NameS-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)[C@H](C)NC(=O)CN
InChIInChI=1S/C9H17N3O3S/c1-6(12-8(14)5-10)9(15)11-3-4-16-7(2)13/h6H,3-5,10H2,1-2H3,(H,11,15)(H,12,14)/t6-/m0/s1
InChIKeyBSFOVBQJAWQHPM-LURJTMIESA-N
XLogP-1.15
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate (CID 21156299) is S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate is CC(=O)SCCNC(=O)[C@H](C)NC(=O)CN.
What is the InChIKey of S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate?
The InChIKey is BSFOVBQJAWQHPM-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-6(12-8(14)5-10)9(15)11-3-4-16-7(2)13/h6H,3-5,10H2,1-2H3,(H,11,15)(H,12,14)/t6-/m0/s1.
What are the key properties of S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate?
S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate has a molecular weight of 247.32 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 21156299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).