ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate

C21H31BrN2O5 — CID 23519207

IUPACethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
SMILESCCOC(=O)C(COCc1ccccc1)NC(=O)C(C)(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C21H31BrN2O5/c1-6-29-19(26)16(13-28-12-15-10-8-7-9-11-15)23-20(27)21(4,5)24-18(25)17(22)14(2)3/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,23,27)(H,24,25)
InChIKeyVSLMVTGJYFCTGB-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.57
Rot. Bonds11

About ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate

ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate (PubChem CID 23519207) has the molecular formula C21H31BrN2O5 and a molecular weight of 471.39 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
PubChem CID23519207
Molecular FormulaC21H31BrN2O5
Molecular Weight471.39 g/mol
Exact Mass470.14
IUPAC Nameethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
SMILESCCOC(=O)C(COCc1ccccc1)NC(=O)C(C)(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C21H31BrN2O5/c1-6-29-19(26)16(13-28-12-15-10-8-7-9-11-15)23-20(27)21(4,5)24-18(25)17(22)14(2)3/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,23,27)(H,24,25)
InChIKeyVSLMVTGJYFCTGB-UHFFFAOYSA-N
XLogP2.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 22253093
ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate
CID 10140880
ethyl 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-[(3-fluorophenyl)methoxy]propanoate
CID 23519203
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate
CID 89020309
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 87515368
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
2-methyl-N-[1-(methylamino)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 171594170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
The IUPAC name of ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate (CID 23519207) is ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
The canonical SMILES for ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate is CCOC(=O)C(COCc1ccccc1)NC(=O)C(C)(C)NC(=O)C(Br)C(C)C.
What is the InChIKey of ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
The InChIKey is VSLMVTGJYFCTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O5/c1-6-29-19(26)16(13-28-12-15-10-8-7-9-11-15)23-20(27)21(4,5)24-18(25)17(22)14(2)3/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,23,27)(H,24,25).
What are the key properties of ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 471.39 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 23519207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).