(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid

C20H23NO7S — CID 7024586

IUPAC(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(=O)C[C@H](SC[C@H](NC(C)=O)C(=O)O)c2ccco2)cc1OC
InChIInChI=1S/C20H23NO7S/c1-12(22)21-14(20(24)25)11-29-19(17-5-4-8-28-17)10-15(23)13-6-7-16(26-2)18(9-13)27-3/h4-9,14,19H,10-11H2,1-3H3,(H,21,22)(H,24,25)/t14-,19-/m0/s1
InChIKeyQUAXVQKMUPEXCV-LIRRHRJNSA-N
MW421.47 g/mol
LogP2.93
Rot. Bonds11

About (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 7024586) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID7024586
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(=O)C[C@H](SC[C@H](NC(C)=O)C(=O)O)c2ccco2)cc1OC
InChIInChI=1S/C20H23NO7S/c1-12(22)21-14(20(24)25)11-29-19(17-5-4-8-28-17)10-15(23)13-6-7-16(26-2)18(9-13)27-3/h4-9,14,19H,10-11H2,1-3H3,(H,21,22)(H,24,25)/t14-,19-/m0/s1
InChIKeyQUAXVQKMUPEXCV-LIRRHRJNSA-N
XLogP2.93
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate
CID 4055407
2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid
CID 4055211
2-acetamido-3-(4-carbamoyl-2-methoxyphenoxy)propanoic acid
CID 65442777
1-(3,4-dimethoxyphenyl)-3-(furan-2-yl)propane-1,3-dione
CID 43321207
2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid
CID 46910822
N-[2-(furan-2-yl)-2-hydroxyethyl]-3,4-dimethoxybenzamide
CID 78867802
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
4-butoxy-N-[furan-2-yl(phenyl)methyl]-3-methoxybenzamide
CID 134029325
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
N-[(1R)-1-(furan-2-yl)ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 9481817
2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid
CID 118657246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid (CID 7024586) is (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid is COc1ccc(C(=O)C[C@H](SC[C@H](NC(C)=O)C(=O)O)c2ccco2)cc1OC.
What is the InChIKey of (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is QUAXVQKMUPEXCV-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-12(22)21-14(20(24)25)11-29-19(17-5-4-8-28-17)10-15(23)13-6-7-16(26-2)18(9-13)27-3/h4-9,14,19H,10-11H2,1-3H3,(H,21,22)(H,24,25)/t14-,19-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 421.47 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 7024586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).