ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate

C19H23NO5S — CID 75477721

IUPACethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(C)c1cccs1
InChIInChI=1S/C19H23NO5S/c1-4-25-17(23)13(10-12-7-8-14(21)15(22)11-12)20-18(24)19(2,3)16-6-5-9-26-16/h5-9,11,13,21-22H,4,10H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyQQCWHOPPRWJBSS-ZDUSSCGKSA-N
MW377.46 g/mol
LogP2.73
Rot. Bonds7

About ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate

ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate (PubChem CID 75477721) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate
PubChem CID75477721
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Nameethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(C)c1cccs1
InChIInChI=1S/C19H23NO5S/c1-4-25-17(23)13(10-12-7-8-14(21)15(22)11-12)20-18(24)19(2,3)16-6-5-9-26-16/h5-9,11,13,21-22H,4,10H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyQQCWHOPPRWJBSS-ZDUSSCGKSA-N
XLogP2.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
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

ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 100687131
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
N-(1-aminohexan-2-yl)-2-methyl-2-thiophen-2-ylpropanamide;hydrochloride
CID 119667782
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate (CID 75477721) is ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate is CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(C)c1cccs1.
What is the InChIKey of ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate?
The InChIKey is QQCWHOPPRWJBSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-4-25-17(23)13(10-12-7-8-14(21)15(22)11-12)20-18(24)19(2,3)16-6-5-9-26-16/h5-9,11,13,21-22H,4,10H2,1-3H3,(H,20,24)/t13-/m0/s1.
What are the key properties of ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate?
ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate has a molecular weight of 377.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate is sourced from PubChem (CID 75477721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).