3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid

C15H19BrN2O4 — CID 119362579

IUPAC3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
SMILESCC(=O)NC(CC(=O)N(C)CCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O4/c1-10(19)17-13(11-3-5-12(16)6-4-11)9-14(20)18(2)8-7-15(21)22/h3-6,13H,7-9H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyVDHAQTCDJCOGMD-UHFFFAOYSA-N
MW371.23 g/mol
LogP1.95
Rot. Bonds7

About 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid

3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid (PubChem CID 119362579) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
PubChem CID119362579
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
SMILESCC(=O)NC(CC(=O)N(C)CCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O4/c1-10(19)17-13(11-3-5-12(16)6-4-11)9-14(20)18(2)8-7-15(21)22/h3-6,13H,7-9H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyVDHAQTCDJCOGMD-UHFFFAOYSA-N
XLogP1.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 112812467
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide
CID 26006172
3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 112813664
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
3-acetamido-3-(4-bromophenyl)-N-(1,2-diphenylethyl)propanamide
CID 112773016
(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119363861
N-[(1R)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]acetamide
CID 129412209
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
N-[1-(4-bromophenyl)-2-methylsulfanylethyl]acetamide
CID 135065354

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid (CID 119362579) is 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid is CC(=O)NC(CC(=O)N(C)CCC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid?
The InChIKey is VDHAQTCDJCOGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-10(19)17-13(11-3-5-12(16)6-4-11)9-14(20)18(2)8-7-15(21)22/h3-6,13H,7-9H2,1-2H3,(H,17,19)(H,21,22).
What are the key properties of 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid?
3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid has a molecular weight of 371.23 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).