2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid

C21H30N2O3 — CID 129005509

IUPAC2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid
SMILESCc1ccc(CCC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c(C)c1
InChIInChI=1S/C21H30N2O3/c1-14-3-6-17(15(2)9-14)7-8-20(24)22-18-10-19(11-18)23(13-21(25)26)12-16-4-5-16/h3,6,9,16,18-19H,4-5,7-8,10-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHATVWWVLTODCNB-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.68
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid (PubChem CID 129005509) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid
PubChem CID129005509
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid
SMILESCc1ccc(CCC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c(C)c1
InChIInChI=1S/C21H30N2O3/c1-14-3-6-17(15(2)9-14)7-8-20(24)22-18-10-19(11-18)23(13-21(25)26)12-16-4-5-16/h3,6,9,16,18-19H,4-5,7-8,10-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHATVWWVLTODCNB-UHFFFAOYSA-N
XLogP2.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 119455766
N-(4-aminocyclohexyl)-3-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 119475057
2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid
CID 122041844
3-(2,4-dimethylphenyl)-N-(2-methylpiperidin-4-yl)propanamide
CID 120601203
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512
2-[cyclopropylmethyl-[3-[2-(3-methylphenyl)ethylamino]cyclobutyl]amino]acetic acid
CID 122041350
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
3-(2,4-dimethylphenyl)-N-piperidin-3-ylpropanamide;hydrochloride
CID 91645265
2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091846
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(2,4-dimethylphenyl)propanamide
CID 134047888
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid (CID 129005509) is 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid is Cc1ccc(CCC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c(C)c1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is HATVWWVLTODCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-3-6-17(15(2)9-14)7-8-20(24)22-18-10-19(11-18)23(13-21(25)26)12-16-4-5-16/h3,6,9,16,18-19H,4-5,7-8,10-13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 358.48 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 129005509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).