2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid

C18H25N3O3 — CID 122153092

IUPAC2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)C2Cc3ccccc3CN2)C1
InChIInChI=1S/C18H25N3O3/c1-2-21(11-17(22)23)15-8-14(9-15)20-18(24)16-7-12-5-3-4-6-13(12)10-19-16/h3-6,14-16,19H,2,7-11H2,1H3,(H,20,24)(H,22,23)
InChIKeySPOXPEVJZIPVNF-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.75
Rot. Bonds6

About 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid

2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid (PubChem CID 122153092) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid
PubChem CID122153092
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)C2Cc3ccccc3CN2)C1
InChIInChI=1S/C18H25N3O3/c1-2-21(11-17(22)23)15-8-14(9-15)20-18(24)16-7-12-5-3-4-6-13(12)10-19-16/h3-6,14-16,19H,2,7-11H2,1H3,(H,20,24)(H,22,23)
InChIKeySPOXPEVJZIPVNF-UHFFFAOYSA-N
XLogP0.75
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896600
(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 97311671
N-(2-propylcyclopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119342973
N-(3-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285436
2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
CID 104896313
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459
2-[ethyl-[3-[[(2S)-2-methoxy-2-phenylacetyl]amino]cyclobutyl]amino]acetic acid
CID 129333452
2-[ethyl-[3-[(2-methoxy-2-phenylacetyl)amino]cyclobutyl]amino]acetic acid
CID 128967528
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid (CID 122153092) is 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)C2Cc3ccccc3CN2)C1.
What is the InChIKey of 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid?
The InChIKey is SPOXPEVJZIPVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-21(11-17(22)23)15-8-14(9-15)20-18(24)16-7-12-5-3-4-6-13(12)10-19-16/h3-6,14-16,19H,2,7-11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid?
2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122153092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).