2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid

C14H15NO7S — CID 129096946

IUPAC2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
SMILESCC(SC(=O)OCOC(=O)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H15NO7S/c1-9(12(18)15-7-11(16)17)23-14(20)22-8-21-13(19)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyIZTCDUALCIHDBP-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.26
Rot. Bonds7

About 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid

2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid (PubChem CID 129096946) has the molecular formula C14H15NO7S and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
PubChem CID129096946
Molecular FormulaC14H15NO7S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
SMILESCC(SC(=O)OCOC(=O)c1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H15NO7S/c1-9(12(18)15-7-11(16)17)23-14(20)22-8-21-13(19)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyIZTCDUALCIHDBP-UHFFFAOYSA-N
XLogP1.26
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129126868
phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate
CID 129126874
2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid
CID 88536107
2-[[(2R)-2-[[2-[(2-benzoyloxyacetyl)amino]acetyl]amino]propanoyl]amino]acetic acid
CID 67760533
2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid
CID 82042816
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065
(2-ethoxy-2-oxoethyl)carbamoyloxymethyl benzoate
CID 56677146
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436216
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018937
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
CID 142436215
2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid
CID 71417227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid (CID 129096946) is 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid is CC(SC(=O)OCOC(=O)c1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
The InChIKey is IZTCDUALCIHDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7S/c1-9(12(18)15-7-11(16)17)23-14(20)22-8-21-13(19)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid has a molecular weight of 341.34 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid is sourced from PubChem (CID 129096946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).