2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid

C13H25N3O3S — CID 122002901

IUPAC2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)CSC)C1
InChIInChI=1S/C13H25N3O3S/c1-4-16(7-12(17)18)11-5-10(6-11)15-13(19)14-9(2)8-20-3/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyBYJIBXCLDFZTNK-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.97
Rot. Bonds8

About 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid

2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid (PubChem CID 122002901) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
PubChem CID122002901
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)CSC)C1
InChIInChI=1S/C13H25N3O3S/c1-4-16(7-12(17)18)11-5-10(6-11)15-13(19)14-9(2)8-20-3/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyBYJIBXCLDFZTNK-UHFFFAOYSA-N
XLogP0.97
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122014720
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007958
2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122025575
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122014573
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267
2-[ethyl-[3-[(3-propan-2-ylcyclohexyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122000847
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
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
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid (CID 122002901) is 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC(C)CSC)C1.
What is the InChIKey of 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid?
The InChIKey is BYJIBXCLDFZTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-4-16(7-12(17)18)11-5-10(6-11)15-13(19)14-9(2)8-20-3/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid?
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid has a molecular weight of 303.43 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122002901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).