5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid

C13H15Cl2NO3 — CID 134107047

IUPAC5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-8(6-12(18)19)5-11(17)16-7-9-3-2-4-10(14)13(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBKFXGLQYIJUQAH-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.11
Rot. Bonds6

About 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid

5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 134107047) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID134107047
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-8(6-12(18)19)5-11(17)16-7-9-3-2-4-10(14)13(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBKFXGLQYIJUQAH-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
5-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-methyl-5-oxopentanoic acid
CID 62964535
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
CID 57022701
5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid
CID 62965388
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
(3S)-3-acetamido-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 9165289
2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]acetic acid
CID 82364686
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
CID 134090203
(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 134114688
(3R)-N-(2,3-dichlorophenyl)-N'-(furan-2-ylmethyl)-3-methylpentanediamide
CID 7318862

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid (CID 134107047) is 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCc1cccc(Cl)c1Cl.
What is the InChIKey of 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is BKFXGLQYIJUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-8(6-12(18)19)5-11(17)16-7-9-3-2-4-10(14)13(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid?
5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 134107047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).