methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate

C13H18N2O5 — CID 61497688

IUPACmethyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O5/c1-7(13(19)20-2)15-12(18)9(14)5-8-3-4-10(16)11(17)6-8/h3-4,6-7,9,16-17H,5,14H2,1-2H3,(H,15,18)/t7?,9-/m0/s1
InChIKeyCGOGLYAMLUWNSV-NETXQHHPSA-N
MW282.30 g/mol
LogP-0.35
Rot. Bonds5

About methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate

methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate (PubChem CID 61497688) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
PubChem CID61497688
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O5/c1-7(13(19)20-2)15-12(18)9(14)5-8-3-4-10(16)11(17)6-8/h3-4,6-7,9,16-17H,5,14H2,1-2H3,(H,15,18)/t7?,9-/m0/s1
InChIKeyCGOGLYAMLUWNSV-NETXQHHPSA-N
XLogP-0.35
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 61467841
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 65049444
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate (CID 61497688) is methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate is COC(=O)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate?
The InChIKey is CGOGLYAMLUWNSV-NETXQHHPSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(13(19)20-2)15-12(18)9(14)5-8-3-4-10(16)11(17)6-8/h3-4,6-7,9,16-17H,5,14H2,1-2H3,(H,15,18)/t7?,9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate?
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate has a molecular weight of 282.30 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 61497688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).