3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid

C16H23BrN2O3 — CID 122002885

IUPAC3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid
SMILESCCC(CNC(=O)N(C)CCC(=O)O)Cc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O3/c1-3-12(9-13-5-4-6-14(17)10-13)11-18-16(22)19(2)8-7-15(20)21/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyAHTHHOQNLKGRQZ-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.13
Rot. Bonds8

About 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid

3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid (PubChem CID 122002885) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid
PubChem CID122002885
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid
SMILESCCC(CNC(=O)N(C)CCC(=O)O)Cc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O3/c1-3-12(9-13-5-4-6-14(17)10-13)11-18-16(22)19(2)8-7-15(20)21/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyAHTHHOQNLKGRQZ-UHFFFAOYSA-N
XLogP3.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid
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N-[2-[(3-bromophenyl)methyl]butyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120634778
N-[2-[(3-bromophenyl)methyl]butyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119796446
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CID 119796434
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
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CID 62532266

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid (CID 122002885) is 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid is CCC(CNC(=O)N(C)CCC(=O)O)Cc1cccc(Br)c1.
What is the InChIKey of 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid?
The InChIKey is AHTHHOQNLKGRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-3-12(9-13-5-4-6-14(17)10-13)11-18-16(22)19(2)8-7-15(20)21/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid?
3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid has a molecular weight of 371.28 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).