2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid

C21H33N3O3 — CID 122042725

IUPAC2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(C)CC(=O)Nc2ccccc2C(C)C)C1
InChIInChI=1S/C21H33N3O3/c1-5-24(13-21(26)27)17-11-16(12-17)22-15(4)10-20(25)23-19-9-7-6-8-18(19)14(2)3/h6-9,14-17,22H,5,10-13H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyPNGRFLOTJNTRJW-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.05
Rot. Bonds10

About 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122042725) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122042725
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(C)CC(=O)Nc2ccccc2C(C)C)C1
InChIInChI=1S/C21H33N3O3/c1-5-24(13-21(26)27)17-11-16(12-17)22-15(4)10-20(25)23-19-9-7-6-8-18(19)14(2)3/h6-9,14-17,22H,5,10-13H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyPNGRFLOTJNTRJW-UHFFFAOYSA-N
XLogP3.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

(3S)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N-(2-propan-2-ylphenyl)butanamide
CID 39965936
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[cyclopropylmethyl-[3-[[4-(2,4-dimethylanilino)-4-oxobutan-2-yl]amino]cyclobutyl]amino]acetic acid
CID 122041844
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[benzyl(ethyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 8541330
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
2-[acetyl(cyclohexyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113159511
2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid
CID 122062146
N-(2-propan-2-ylphenyl)propanamide
CID 723442
2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077004
2-[cyclopropyl(methylsulfonyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113147949
2-[N-(2-hydroxyethyl)anilino]-N-(2-propan-2-ylphenyl)acetamide
CID 110880303

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122042725) is 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(C)CC(=O)Nc2ccccc2C(C)C)C1.
What is the InChIKey of 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is PNGRFLOTJNTRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-24(13-21(26)27)17-11-16(12-17)22-15(4)10-20(25)23-19-9-7-6-8-18(19)14(2)3/h6-9,14-17,22H,5,10-13H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 375.51 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122042725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).