2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid

C11H19N3O5S — CID 145161231

IUPAC2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid
SMILESCC(=O)NCSCCC(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19N3O5S/c1-7(11(19)12-5-10(17)18)14-9(16)3-4-20-6-13-8(2)15/h7H,3-6H2,1-2H3,(H,12,19)(H,13,15)(H,14,16)(H,17,18)
InChIKeyHDELFDZPIAWIRZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP-1.09
Rot. Bonds9

About 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid

2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid (PubChem CID 145161231) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid
PubChem CID145161231
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid
SMILESCC(=O)NCSCCC(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19N3O5S/c1-7(11(19)12-5-10(17)18)14-9(16)3-4-20-6-13-8(2)15/h7H,3-6H2,1-2H3,(H,12,19)(H,13,15)(H,14,16)(H,17,18)
InChIKeyHDELFDZPIAWIRZ-UHFFFAOYSA-N
XLogP-1.09
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101151663
2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 71424311
2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 71424310
3-(acetamidomethylsulfanyl)propanamide
CID 57428043
2-(3-ethylsulfanylpropanoylamino)propanoic acid
CID 115731119
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 71351346
methyl 2-[[(2R)-2-[3-(acetamidomethylsulfanyl)propanoylamino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate
CID 156597216
2-[2-(prop-2-enoylamino)propanoylamino]acetic acid
CID 139812844
(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]propanamide
CID 71358548
4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 95989133
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101176077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid (CID 145161231) is 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid is CC(=O)NCSCCC(=O)NC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid?
The InChIKey is HDELFDZPIAWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-7(11(19)12-5-10(17)18)14-9(16)3-4-20-6-13-8(2)15/h7H,3-6H2,1-2H3,(H,12,19)(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid?
2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid has a molecular weight of 305.36 g/mol, XLogP of -1.09, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid is sourced from PubChem (CID 145161231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).