2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid

C16H29N3O3S — CID 122025281

IUPAC2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCSC(C(C)C)C2)C1
InChIInChI=1S/C16H29N3O3S/c1-4-18(10-15(20)21)13-7-12(8-13)17-16(22)19-5-6-23-14(9-19)11(2)3/h11-14H,4-10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyCPUOEVVVAJHJME-UHFFFAOYSA-N
MW343.49 g/mol
LogP1.71
Rot. Bonds6

About 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122025281) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
PubChem CID122025281
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCSC(C(C)C)C2)C1
InChIInChI=1S/C16H29N3O3S/c1-4-18(10-15(20)21)13-7-12(8-13)17-16(22)19-5-6-23-14(9-19)11(2)3/h11-14H,4-10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyCPUOEVVVAJHJME-UHFFFAOYSA-N
XLogP1.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026215
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[3-[(2-methylmorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025885
2-[ethyl-[3-[[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025782
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
2-[ethyl-[3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025951
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[ethyl-[3-[[4-(2-propan-2-yloxyethyl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026344
2-[ethyl-[3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026546
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026148
2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026568

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid (CID 122025281) is 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCSC(C(C)C)C2)C1.
What is the InChIKey of 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is CPUOEVVVAJHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-4-18(10-15(20)21)13-7-12(8-13)17-16(22)19-5-6-23-14(9-19)11(2)3/h11-14H,4-10H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 343.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).