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

C14H18ClNO3 — CID 65220451

IUPAC2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9(2)12(14(18)19)8-16-13(17)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWDLOCIJCCJDPEG-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.36
Rot. Bonds6

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

2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65220451) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65220451
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9(2)12(14(18)19)8-16-13(17)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWDLOCIJCCJDPEG-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220573
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
(2S)-2,3-bis[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 166903417
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537
2-(4-chlorophenyl)-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66108567
2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65221297
2-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220450
2-(4-chlorophenyl)-N-[(2R)-3,3-dimethylbutan-2-yl]acetamide
CID 42561774
2-(4-chlorophenyl)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 4675953
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-(4-chlorophenyl)-N-[3-(dimethylamino)-2-hydroxypropyl]acetamide
CID 110281459
2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid
CID 65219946

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid (CID 65220451) is 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is WDLOCIJCCJDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9(2)12(14(18)19)8-16-13(17)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid?
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).