2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid

C14H17Cl2NO3 — CID 65220573

IUPAC2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)10(14(19)20)7-17-13(18)6-9-3-4-11(15)12(16)5-9/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHVHYRNROQVEVRB-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.01
Rot. Bonds6

About 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid

2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65220573) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65220573
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)10(14(19)20)7-17-13(18)6-9-3-4-11(15)12(16)5-9/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHVHYRNROQVEVRB-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid (CID 65220573) is 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is HVHYRNROQVEVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-8(2)10(14(19)20)7-17-13(18)6-9-3-4-11(15)12(16)5-9/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).