2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid

C14H19ClN2O5S — CID 120977669

IUPAC2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN(C)S(C)(=O)=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O5S/c1-4-14(13(19)20,10-5-7-11(15)8-6-10)16-12(18)9-17(2)23(3,21)22/h5-8H,4,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVKATXPLVHAQLHI-UHFFFAOYSA-N
MW362.84 g/mol
LogP1.04
Rot. Bonds7

About 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid

2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid (PubChem CID 120977669) has the molecular formula C14H19ClN2O5S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
PubChem CID120977669
Molecular FormulaC14H19ClN2O5S
Molecular Weight362.84 g/mol
Exact Mass362.07
IUPAC Name2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN(C)S(C)(=O)=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O5S/c1-4-14(13(19)20,10-5-7-11(15)8-6-10)16-12(18)9-17(2)23(3,21)22/h5-8H,4,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVKATXPLVHAQLHI-UHFFFAOYSA-N
XLogP1.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 120977719
2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
CID 120977860
2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
CID 120977675
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 120977758
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
CID 120977695
2-(4-chlorophenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]butanoic acid
CID 120977689
2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792
2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 120977741
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464739
2-(4-chlorophenyl)-2-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
CID 120977808
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 120977685
2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 120977851

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid (CID 120977669) is 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid is CCC(NC(=O)CN(C)S(C)(=O)=O)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
The InChIKey is VKATXPLVHAQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5S/c1-4-14(13(19)20,10-5-7-11(15)8-6-10)16-12(18)9-17(2)23(3,21)22/h5-8H,4,9H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid has a molecular weight of 362.84 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 120977669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).