2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

C20H29N3O4 — CID 122005693

IUPAC2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)C2Oc3ccccc3C2C)C1
InChIInChI=1S/C20H29N3O4/c1-4-23(11-18(24)25)15-9-14(10-15)22-20(26)21-13(3)19-12(2)16-7-5-6-8-17(16)27-19/h5-8,12-15,19H,4,9-11H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyRDKBFJVSKKWOCA-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.18
Rot. Bonds7

About 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122005693) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122005693
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)C2Oc3ccccc3C2C)C1
InChIInChI=1S/C20H29N3O4/c1-4-23(11-18(24)25)15-9-14(10-15)22-20(26)21-13(3)19-12(2)16-7-5-6-8-17(16)27-19/h5-8,12-15,19H,4,9-11H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyRDKBFJVSKKWOCA-UHFFFAOYSA-N
XLogP2.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122014573
2-[[3-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025536
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[ethyl-[3-[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026092
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122014720
2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122010091
2-[ethyl-[3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122002450
2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122006792
2-[ethyl-[3-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005407
2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122004710

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122005693) is 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC(C)C2Oc3ccccc3C2C)C1.
What is the InChIKey of 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is RDKBFJVSKKWOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-4-23(11-18(24)25)15-9-14(10-15)22-20(26)21-13(3)19-12(2)16-7-5-6-8-17(16)27-19/h5-8,12-15,19H,4,9-11H2,1-3H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122005693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).