S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

C11H18F3N3O5S — CID 3088288

IUPACS-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCN[C@@H](C)C(=O)NC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17N3O3S.C2HF3O2/c1-6(9(15)12-8(14)5-10)11-3-4-16-7(2)13;3-2(4,5)1(6)7/h6,11H,3-5,10H2,1-2H3,(H,12,14,15);(H,6,7)/t6-;/m0./s1
InChIKeyUHMSFIISXZOAME-RGMNGODLSA-N
MW361.34 g/mol
LogP-0.52
Rot. Bonds6

About S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 3088288) has the molecular formula C11H18F3N3O5S and a molecular weight of 361.34 g/mol. Its IUPAC name is S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID3088288
Molecular FormulaC11H18F3N3O5S
Molecular Weight361.34 g/mol
Exact Mass361.09
IUPAC NameS-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCCN[C@@H](C)C(=O)NC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17N3O3S.C2HF3O2/c1-6(9(15)12-8(14)5-10)11-3-4-16-7(2)13;3-2(4,5)1(6)7/h6,11H,3-5,10H2,1-2H3,(H,12,14,15);(H,6,7)/t6-;/m0./s1
InChIKeyUHMSFIISXZOAME-RGMNGODLSA-N
XLogP-0.52
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (CID 3088288) is S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SCCN[C@@H](C)C(=O)NC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is UHMSFIISXZOAME-RGMNGODLSA-N. The full InChI is InChI=1S/C9H17N3O3S.C2HF3O2/c1-6(9(15)12-8(14)5-10)11-3-4-16-7(2)13;3-2(4,5)1(6)7/h6,11H,3-5,10H2,1-2H3,(H,12,14,15);(H,6,7)/t6-;/m0./s1.
What are the key properties of S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 361.34 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S)-1-[(2-aminoacetyl)amino]-1-oxopropan-2-yl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 3088288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).