ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C18H26BrNO4 — CID 11406914

IUPACethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(CCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO4/c1-5-23-16(21)15(13-14-9-7-6-8-10-14)20(12-11-19)17(22)24-18(2,3)4/h6-10,15H,5,11-13H2,1-4H3/t15-/m0/s1
InChIKeyLNBZKMHMCQNDPQ-HNNXBMFYSA-N
MW400.31 g/mol
LogP3.79
Rot. Bonds7

About ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 11406914) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID11406914
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Nameethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(CCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO4/c1-5-23-16(21)15(13-14-9-7-6-8-10-14)20(12-11-19)17(22)24-18(2,3)4/h6-10,15H,5,11-13H2,1-4H3/t15-/m0/s1
InChIKeyLNBZKMHMCQNDPQ-HNNXBMFYSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9798935
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
Acetyl-L-phenylalanine ethyl ester
CID 94229
3-Phenyl-1-propyl 1-(1,2-dioxo-3,3-dimethylpentyl)-2-piperidinecarboxylate
CID 9885875
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15516000
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-phenyl-propanoate
CID 15288273
Boc-L-phenylalanine methyl ester
CID 9882138
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
methyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-enoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 46237702
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate
CID 46237827

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 11406914) is ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N(CCBr)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is LNBZKMHMCQNDPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-5-23-16(21)15(13-14-9-7-6-8-10-14)20(12-11-19)17(22)24-18(2,3)4/h6-10,15H,5,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 400.31 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).