2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid

C12H19N3O6S — CID 141422233

IUPAC2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESC=COC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C12H19N3O6S/c1-2-21-12(20)7(13)3-4-9(16)15-8(6-22)11(19)14-5-10(17)18/h2,7-8,22H,1,3-6,13H2,(H,14,19)(H,15,16)(H,17,18)
InChIKeyBZZGITOAYBNHBJ-UHFFFAOYSA-N
MW333.37 g/mol
LogP-1.60
Rot. Bonds10

About 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 141422233) has the molecular formula C12H19N3O6S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID141422233
Molecular FormulaC12H19N3O6S
Molecular Weight333.37 g/mol
Exact Mass333.10
IUPAC Name2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESC=COC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C12H19N3O6S/c1-2-21-12(20)7(13)3-4-9(16)15-8(6-22)11(19)14-5-10(17)18/h2,7-8,22H,1,3-6,13H2,(H,14,19)(H,15,16)(H,17,18)
InChIKeyBZZGITOAYBNHBJ-UHFFFAOYSA-N
XLogP-1.60
TPSA147.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174868868
CID 90424716
CID 90424716
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174735435
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 141422233) is 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid is C=COC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is BZZGITOAYBNHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6S/c1-2-21-12(20)7(13)3-4-9(16)15-8(6-22)11(19)14-5-10(17)18/h2,7-8,22H,1,3-6,13H2,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 333.37 g/mol, XLogP of -1.60, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 141422233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).