(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C20H22BrNO3 — CID 7573218

IUPAC(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-14(2)19(22-18(23)12-15-7-4-3-5-8-15)20(24)25-13-16-9-6-10-17(21)11-16/h3-11,14,19H,12-13H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyFMRMMICXMBERFW-IBGZPJMESA-N
MW404.30 g/mol
LogP3.88
Rot. Bonds7

About (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573218) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573218
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-14(2)19(22-18(23)12-15-7-4-3-5-8-15)20(24)25-13-16-9-6-10-17(21)11-16/h3-11,14,19H,12-13H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyFMRMMICXMBERFW-IBGZPJMESA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42124439
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
N-(1-amino-3-methylbutan-2-yl)-2-(3-bromophenyl)acetamide
CID 65192905

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573218) is (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is FMRMMICXMBERFW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-14(2)19(22-18(23)12-15-7-4-3-5-8-15)20(24)25-13-16-9-6-10-17(21)11-16/h3-11,14,19H,12-13H2,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 404.30 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).