3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid

C16H21NO3 — CID 119236921

IUPAC3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(C2(C(=O)NCC(C)C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-10-6-11(2)8-13(7-10)16(4-5-16)15(20)17-9-12(3)14(18)19/h6-8,12H,4-5,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAVJBWIAULOZZOR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.17
Rot. Bonds5

About 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid

3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid (PubChem CID 119236921) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
PubChem CID119236921
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(C2(C(=O)NCC(C)C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-10-6-11(2)8-13(7-10)16(4-5-16)15(20)17-9-12(3)14(18)19/h6-8,12H,4-5,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAVJBWIAULOZZOR-UHFFFAOYSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 55105160
3-[[1-(3-fluorophenyl)cyclobutanecarbonyl]amino]-2-methylpropanoic acid
CID 119237684
3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]-2-methylpropanoic acid
CID 119237635
1-(3,5-dimethylphenyl)-N-(2-sulfamoylethyl)cyclopropane-1-carboxamide
CID 56817206
N-(3-anilinopropyl)-1-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 56586470
N-(3-hydroxy-2-methylpropyl)-1-phenylcyclopropane-1-carboxamide
CID 65036967
5-[[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]methyl]furan-2-carboxylic acid
CID 119245882
3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701200
3-[(1-aminocyclopentanecarbonyl)amino]-2-methylpropanoic acid
CID 62675201
1-(3,5-dimethylphenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 55853318
3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
CID 104850752
2-[4-[2-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid
CID 119255604

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid (CID 119236921) is 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid is Cc1cc(C)cc(C2(C(=O)NCC(C)C(=O)O)CC2)c1.
What is the InChIKey of 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
The InChIKey is AVJBWIAULOZZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-11(2)8-13(7-10)16(4-5-16)15(20)17-9-12(3)14(18)19/h6-8,12H,4-5,9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119236921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).