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

C26H27NO9S — CID 71462899

IUPACmethyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C26H27NO9S/c1-16(28)34-22-11-10-20(12-23(22)35-17(2)29)13-24(36-18(3)30)25(31)27-21(26(32)33-4)15-37-14-19-8-6-5-7-9-19/h5-13,21H,14-15H2,1-4H3,(H,27,31)/b24-13-/t21-/m0/s1
InChIKeyNDECDSGKYCXZPI-JWRUUXOFSA-N
MW529.57 g/mol
LogP3.03
Rot. Bonds11

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

methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 71462899) has the molecular formula C26H27NO9S and a molecular weight of 529.57 g/mol. Its IUPAC name is methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate
PubChem CID71462899
Molecular FormulaC26H27NO9S
Molecular Weight529.57 g/mol
Exact Mass529.14
IUPAC Namemethyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C26H27NO9S/c1-16(28)34-22-11-10-20(12-23(22)35-17(2)29)13-24(36-18(3)30)25(31)27-21(26(32)33-4)15-37-14-19-8-6-5-7-9-19/h5-13,21H,14-15H2,1-4H3,(H,27,31)/b24-13-/t21-/m0/s1
InChIKeyNDECDSGKYCXZPI-JWRUUXOFSA-N
XLogP3.03
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate (CID 71462899) is methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O.
What is the InChIKey of methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is NDECDSGKYCXZPI-JWRUUXOFSA-N. The full InChI is InChI=1S/C26H27NO9S/c1-16(28)34-22-11-10-20(12-23(22)35-17(2)29)13-24(36-18(3)30)25(31)27-21(26(32)33-4)15-37-14-19-8-6-5-7-9-19/h5-13,21H,14-15H2,1-4H3,(H,27,31)/b24-13-/t21-/m0/s1.
What are the key properties of methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate?
methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 529.57 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 71462899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).