3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid

C16H23NO4 — CID 10501488

IUPAC3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)CCN)c1
InChIInChI=1S/C16H23NO4/c1-10-7-11(2)15(16(3,4)9-13(18)19)12(8-10)21-14(20)5-6-17/h7-8H,5-6,9,17H2,1-4H3,(H,18,19)
InChIKeyHKMBOSIXTVHBCS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.31
Rot. Bonds6

About 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid

3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid (PubChem CID 10501488) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
PubChem CID10501488
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)CCN)c1
InChIInChI=1S/C16H23NO4/c1-10-7-11(2)15(16(3,4)9-13(18)19)12(8-10)21-14(20)5-6-17/h7-8H,5-6,9,17H2,1-4H3,(H,18,19)
InChIKeyHKMBOSIXTVHBCS-UHFFFAOYSA-N
XLogP2.31
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate
CID 18521566
methyl (2S)-2-[[3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 89319297
3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid
CID 10789852
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
CID 155685112
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
CID 142512620
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid (CID 10501488) is 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid is Cc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)CCN)c1.
What is the InChIKey of 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid?
The InChIKey is HKMBOSIXTVHBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-7-11(2)15(16(3,4)9-13(18)19)12(8-10)21-14(20)5-6-17/h7-8H,5-6,9,17H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid?
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid is sourced from PubChem (CID 10501488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).