methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate

C19H21NO9S — CID 71462900

IUPACmethyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C19H21NO9S/c1-10(21)27-15-6-5-13(7-16(15)28-11(2)22)8-17(29-12(3)23)19(25)30-9-14(20)18(24)26-4/h5-8,14H,9,20H2,1-4H3/b17-8-/t14-/m0/s1
InChIKeyYPBLFOFHSZPFHL-RHUPODBASA-N
MW439.44 g/mol
LogP1.20
Rot. Bonds8

About methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate

methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate (PubChem CID 71462900) has the molecular formula C19H21NO9S and a molecular weight of 439.44 g/mol. Its IUPAC name is methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate
PubChem CID71462900
Molecular FormulaC19H21NO9S
Molecular Weight439.44 g/mol
Exact Mass439.09
IUPAC Namemethyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C19H21NO9S/c1-10(21)27-15-6-5-13(7-16(15)28-11(2)22)8-17(29-12(3)23)19(25)30-9-14(20)18(24)26-4/h5-8,14H,9,20H2,1-4H3/b17-8-/t14-/m0/s1
InChIKeyYPBLFOFHSZPFHL-RHUPODBASA-N
XLogP1.20
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate?
The IUPAC name of methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate (CID 71462900) is methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate.
What is the SMILES notation for methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate?
The canonical SMILES for methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate is COC(=O)[C@@H](N)CSC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O.
What is the InChIKey of methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate?
The InChIKey is YPBLFOFHSZPFHL-RHUPODBASA-N. The full InChI is InChI=1S/C19H21NO9S/c1-10(21)27-15-6-5-13(7-16(15)28-11(2)22)8-17(29-12(3)23)19(25)30-9-14(20)18(24)26-4/h5-8,14H,9,20H2,1-4H3/b17-8-/t14-/m0/s1.
What are the key properties of methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate?
methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate has a molecular weight of 439.44 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate is sourced from PubChem (CID 71462900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).