methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate

C12H15NO5 — CID 57243303

IUPACmethyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(C)=O
InChIInChI=1S/C12H15NO5/c1-7(14)13-9(12(17)18-2)5-8-3-4-10(15)11(16)6-8/h3-4,6,9,15-16H,5H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyCOAGLKSEPCJRPJ-VIFPVBQESA-N
MW253.25 g/mol
LogP0.32
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate

methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 57243303) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID57243303
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(C)=O
InChIInChI=1S/C12H15NO5/c1-7(14)13-9(12(17)18-2)5-8-3-4-10(15)11(16)6-8/h3-4,6,9,15-16H,5H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyCOAGLKSEPCJRPJ-VIFPVBQESA-N
XLogP0.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
CID 101226418
CID 101226418
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate (CID 57243303) is methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is COAGLKSEPCJRPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(14)13-9(12(17)18-2)5-8-3-4-10(15)11(16)6-8/h3-4,6,9,15-16H,5H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate?
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 253.25 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 57243303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).