methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate

C18H26BrNO4 — CID 95777231

IUPACmethyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate
SMILESCCC[C@@H](C)C(=O)N(CCOC)[C@H](C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO4/c1-5-6-13(2)17(21)20(11-12-23-3)16(18(22)24-4)14-7-9-15(19)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyGMZVRSMVKGABPV-CJNGLKHVSA-N
MW400.31 g/mol
LogP3.57
Rot. Bonds9

About methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate

methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate (PubChem CID 95777231) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate
PubChem CID95777231
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate
SMILESCCC[C@@H](C)C(=O)N(CCOC)[C@H](C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrNO4/c1-5-6-13(2)17(21)20(11-12-23-3)16(18(22)24-4)14-7-9-15(19)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyGMZVRSMVKGABPV-CJNGLKHVSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate
CID 95777233
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95980534
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
methyl (2R)-2-[(2-amino-2-oxoethyl)-methylamino]-2-(4-bromophenyl)acetate
CID 95771276
methyl 3-[2-methoxyethyl(2-methylpentanoyl)amino]propanoate
CID 78959268
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
methyl (2S)-2-(4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95276021
4-amino-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbutanamide
CID 80542973
1-(4-bromophenyl)-3-[butan-2-yl(2-methoxyethyl)amino]propan-1-ol
CID 62617478
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
methyl (2R)-2-(4-bromophenyl)-2-[[(2R)-2-ethoxypropanoyl]amino]acetate
CID 94819141
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate (CID 95777231) is methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate is CCC[C@@H](C)C(=O)N(CCOC)[C@H](C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate?
The InChIKey is GMZVRSMVKGABPV-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-5-6-13(2)17(21)20(11-12-23-3)16(18(22)24-4)14-7-9-15(19)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate?
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate has a molecular weight of 400.31 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl-[(2R)-2-methylpentanoyl]amino]acetate is sourced from PubChem (CID 95777231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).