2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid

C22H33N3O3 — CID 122041844

IUPAC2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCc1ccc(NC(=O)CC(C)NC2CC(N(CC(=O)O)CC3CC3)C2)c(C)c1
InChIInChI=1S/C22H33N3O3/c1-14-4-7-20(15(2)8-14)24-21(26)9-16(3)23-18-10-19(11-18)25(13-22(27)28)12-17-5-6-17/h4,7-8,16-19,23H,5-6,9-13H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyXYVGYDMRAWBJBK-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.94
Rot. Bonds10

About 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122041844) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122041844
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCc1ccc(NC(=O)CC(C)NC2CC(N(CC(=O)O)CC3CC3)C2)c(C)c1
InChIInChI=1S/C22H33N3O3/c1-14-4-7-20(15(2)8-14)24-21(26)9-16(3)23-18-10-19(11-18)25(13-22(27)28)12-17-5-6-17/h4,7-8,16-19,23H,5-6,9-13H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyXYVGYDMRAWBJBK-UHFFFAOYSA-N
XLogP2.94
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[3-(2,4-dimethylphenyl)propanoylamino]cyclobutyl]amino]acetic acid
CID 129005509
2-[cyclopropylmethyl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 43655679
2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid
CID 122042725
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
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2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[[3-(1-cyclopropylethylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041603
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512
2-[cyclopropyl-[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60833237
2-[benzyl(cyclobutylmethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 60585170
2-[cyclopropylmethyl-[3-[2-(3-methylphenyl)ethylamino]cyclobutyl]amino]acetic acid
CID 122041350
2-(cyclopropylmethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 54924969
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-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122041844) is 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid is Cc1ccc(NC(=O)CC(C)NC2CC(N(CC(=O)O)CC3CC3)C2)c(C)c1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is XYVGYDMRAWBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-14-4-7-20(15(2)8-14)24-21(26)9-16(3)23-18-10-19(11-18)25(13-22(27)28)12-17-5-6-17/h4,7-8,16-19,23H,5-6,9-13H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 387.52 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).