phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate

C15H17NO7S — CID 129126874

IUPACphenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate
SMILESCC(=O)OCOC(=O)SC(C)C(=O)NCC(=O)Oc1ccccc1
InChIInChI=1S/C15H17NO7S/c1-10(24-15(20)22-9-21-11(2)17)14(19)16-8-13(18)23-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,19)
InChIKeyMNDHOBVLTUKHSC-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.49
Rot. Bonds7

About phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate

phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate (PubChem CID 129126874) has the molecular formula C15H17NO7S and a molecular weight of 355.37 g/mol. Its IUPAC name is phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate.

Molecular Properties

Compound Namephenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate
PubChem CID129126874
Molecular FormulaC15H17NO7S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Namephenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate
SMILESCC(=O)OCOC(=O)SC(C)C(=O)NCC(=O)Oc1ccccc1
InChIInChI=1S/C15H17NO7S/c1-10(24-15(20)22-9-21-11(2)17)14(19)16-8-13(18)23-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,19)
InChIKeyMNDHOBVLTUKHSC-UHFFFAOYSA-N
XLogP1.49
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate
CID 127054378
2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid
CID 88536107
(4-propan-2-ylphenyl) 2-(benzylcarbamoylamino)acetate
CID 110671087
diphenyl 2-methylbutanedioate
CID 19419895
phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436648
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
acetamide;phenyl propanoate
CID 175120271
phenyl 3-hydroxybutanoate
CID 15128113
phenyl 2-(hydroxyamino)propanoate
CID 88707618
acetyloxymethyl 2-phenylacetate
CID 121486345
phenyl 3-acetamidopropanoate
CID 13317977

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate?
The IUPAC name of phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate (CID 129126874) is phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate.
What is the SMILES notation for phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate?
The canonical SMILES for phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate is CC(=O)OCOC(=O)SC(C)C(=O)NCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate?
The InChIKey is MNDHOBVLTUKHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7S/c1-10(24-15(20)22-9-21-11(2)17)14(19)16-8-13(18)23-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,19).
What are the key properties of phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate?
phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate has a molecular weight of 355.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate is sourced from PubChem (CID 129126874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).