ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

C23H29NO6 — CID 100687131

IUPACethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C23H29NO6/c1-5-29-22(28)17(12-15-10-11-18(25)19(26)13-15)24-21(27)14-30-20-9-7-6-8-16(20)23(2,3)4/h6-11,13,17,25-26H,5,12,14H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyKQHXVYFUGLIODO-KRWDZBQOSA-N
MW415.49 g/mol
LogP3.06
Rot. Bonds8

About ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 100687131) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID100687131
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Nameethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C23H29NO6/c1-5-29-22(28)17(12-15-10-11-18(25)19(26)13-15)24-21(27)14-30-20-9-7-6-8-16(20)23(2,3)4/h6-11,13,17,25-26H,5,12,14H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyKQHXVYFUGLIODO-KRWDZBQOSA-N
XLogP3.06
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.06
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 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877668
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-(phenylmethoxycarbonylamino)propanoate
CID 14562832
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate
CID 75477721
3-[[2-(2-tert-butylphenoxy)acetyl]amino]butanoic acid
CID 119221548
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877584
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
2-(2-tert-butylphenoxy)acetamide
CID 17051379
ethyl 2-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]-3-phenylpropanoate
CID 48680471
N-butyl-2-(2-tert-butylphenoxy)acetamide
CID 7676560
2-(2-tert-butylphenoxy)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 31183674

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 100687131) is ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is KQHXVYFUGLIODO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-29-22(28)17(12-15-10-11-18(25)19(26)13-15)24-21(27)14-30-20-9-7-6-8-16(20)23(2,3)4/h6-11,13,17,25-26H,5,12,14H2,1-4H3,(H,24,27)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 415.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 100687131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).