methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate

C15H20BrNO3 — CID 43404120

IUPACmethyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCc1cccc(Br)c1)C(C)C
InChIInChI=1S/C15H20BrNO3/c1-10(2)14(15(19)20-3)17-13(18)8-7-11-5-4-6-12(16)9-11/h4-6,9-10,14H,7-8H2,1-3H3,(H,17,18)
InChIKeyIDRUMKBYTNPQGB-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate

methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate (PubChem CID 43404120) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
PubChem CID43404120
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namemethyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCc1cccc(Br)c1)C(C)C
InChIInChI=1S/C15H20BrNO3/c1-10(2)14(15(19)20-3)17-13(18)8-7-11-5-4-6-12(16)9-11/h4-6,9-10,14H,7-8H2,1-3H3,(H,17,18)
InChIKeyIDRUMKBYTNPQGB-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide
CID 75380677
3-(3-bromophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 79252822
3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
N-(3-aminobutyl)-3-(3-bromophenyl)propanamide
CID 119497411
3-(3-bromophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103855882
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate (CID 43404120) is methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)CCc1cccc(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate?
The InChIKey is IDRUMKBYTNPQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(2)14(15(19)20-3)17-13(18)8-7-11-5-4-6-12(16)9-11/h4-6,9-10,14H,7-8H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate?
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate has a molecular weight of 342.23 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate is sourced from PubChem (CID 43404120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).