(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid

C17H23NO4 — CID 119359794

IUPAC(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C17H23NO4/c1-10(2)16(17(21)22)18-15(20)8-7-14(19)13-9-11(3)5-6-12(13)4/h5-6,9-10,16H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t16-/m0/s1
InChIKeyRNYNUWAEGYFVLP-INIZCTEOSA-N
MW305.37 g/mol
LogP2.49
Rot. Bonds7

About (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 119359794) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID119359794
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C17H23NO4/c1-10(2)16(17(21)22)18-15(20)8-7-14(19)13-9-11(3)5-6-12(13)4/h5-6,9-10,16H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t16-/m0/s1
InChIKeyRNYNUWAEGYFVLP-INIZCTEOSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 120687054
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
N-(2-amino-2-oxo-1-phenylethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51315387
4-(2,5-dimethylphenyl)-N-(3-hydroxybutyl)-4-oxobutanamide
CID 111428870
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[4-(propanoylamino)phenyl]ethyl]butanamide
CID 46432968
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573166
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964545
2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 119359794) is (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid is Cc1ccc(C)c(C(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is RNYNUWAEGYFVLP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10(2)16(17(21)22)18-15(20)8-7-14(19)13-9-11(3)5-6-12(13)4/h5-6,9-10,16H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).