2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid

C15H23N3O3S — CID 122012121

IUPAC2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2cscc2C)C1
InChIInChI=1S/C15H23N3O3S/c1-3-18(7-14(19)20)13-4-12(5-13)17-15(21)16-6-11-9-22-8-10(11)2/h8-9,12-13H,3-7H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyYVBIEKVOFITOES-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.79
Rot. Bonds7

About 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122012121) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122012121
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2cscc2C)C1
InChIInChI=1S/C15H23N3O3S/c1-3-18(7-14(19)20)13-4-12(5-13)17-15(21)16-6-11-9-22-8-10(11)2/h8-9,12-13H,3-7H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyYVBIEKVOFITOES-UHFFFAOYSA-N
XLogP1.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
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2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122010152
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
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2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015243
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[[3-[(1-cyclopropylcyclobutyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007560
2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089238
2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122008029
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122012121) is 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCc2cscc2C)C1.
What is the InChIKey of 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is YVBIEKVOFITOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-3-18(7-14(19)20)13-4-12(5-13)17-15(21)16-6-11-9-22-8-10(11)2/h8-9,12-13H,3-7H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 325.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122012121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).