ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate

C17H25BrN2O4 — CID 130349957

IUPACethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CN)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25BrN2O4/c1-5-24-15(22)8-13(20-14(21)9-19)11-6-10(18)7-12(16(11)23)17(2,3)4/h6-7,13,23H,5,8-9,19H2,1-4H3,(H,20,21)
InChIKeyAWQIULYZYWAXOB-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.52
Rot. Bonds6

About ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate

ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate (PubChem CID 130349957) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
PubChem CID130349957
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Nameethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CN)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25BrN2O4/c1-5-24-15(22)8-13(20-14(21)9-19)11-6-10(18)7-12(16(11)23)17(2,3)4/h6-7,13,23H,5,8-9,19H2,1-4H3,(H,20,21)
InChIKeyAWQIULYZYWAXOB-UHFFFAOYSA-N
XLogP2.52
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
CID 59984237
ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate
CID 157148760
ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 159893128
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 18518152
ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate
CID 54698700
3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 57162274
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 59984220
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
ethyl 3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 20619340
2-(4-aminobutan-2-yl)-4-bromo-6-tert-butylphenol
CID 117483916
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate (CID 130349957) is ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate is CCOC(=O)CC(NC(=O)CN)c1cc(Br)cc(C(C)(C)C)c1O.
What is the InChIKey of ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate?
The InChIKey is AWQIULYZYWAXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-5-24-15(22)8-13(20-14(21)9-19)11-6-10(18)7-12(16(11)23)17(2,3)4/h6-7,13,23H,5,8-9,19H2,1-4H3,(H,20,21).
What are the key properties of ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate?
ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate has a molecular weight of 401.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 130349957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).