2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C16H24ClN3O3S — CID 122027034

IUPAC2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(Cc1ccc(Cl)s1)C(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-3-19(10-15(21)22)12-7-11(8-12)18-16(23)20(4-2)9-13-5-6-14(17)24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyHTQFTILJUFKTGE-UHFFFAOYSA-N
MW373.91 g/mol
LogP2.87
Rot. Bonds8

About 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122027034) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122027034
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(Cc1ccc(Cl)s1)C(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-3-19(10-15(21)22)12-7-11(8-12)18-16(23)20(4-2)9-13-5-6-14(17)24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyHTQFTILJUFKTGE-UHFFFAOYSA-N
XLogP2.87
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[bis(furan-2-ylmethyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122027039
2-[[3-[[benzyl(propyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027054
2-[[3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026960
2-[ethyl-[3-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025983
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026875
2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid
CID 60834283
2-[ethyl-[3-[[methyl-[(3-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026564
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027043
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910725

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122027034) is 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is CCN(Cc1ccc(Cl)s1)C(=O)NC1CC(N(CC)CC(=O)O)C1.
What is the InChIKey of 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is HTQFTILJUFKTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S/c1-3-19(10-15(21)22)12-7-11(8-12)18-16(23)20(4-2)9-13-5-6-14(17)24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 373.91 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122027034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).