3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid

C15H20N2O3 — CID 110489057

IUPAC3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1ccc2c(c1)CCNC2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)11-3-4-12-8-16-6-5-10(12)7-11/h3-4,7,9,13,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZDFLKYWOVFMPHC-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.17
Rot. Bonds4

About 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid

3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid (PubChem CID 110489057) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
PubChem CID110489057
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1ccc2c(c1)CCNC2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)11-3-4-12-8-16-6-5-10(12)7-11/h3-4,7,9,13,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZDFLKYWOVFMPHC-UHFFFAOYSA-N
XLogP1.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate
CID 103998348
(2R)-3-methyl-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)butanoic acid
CID 79009724
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
CID 63733070
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid
CID 103870959
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 61174014
methyl (2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoate
CID 51681667
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanoic acid
CID 135337281
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
propan-2-yl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate;hydrochloride
CID 133062529

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid (CID 110489057) is 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid is CC(C)C(NC(=O)c1ccc2c(c1)CCNC2)C(=O)O.
What is the InChIKey of 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid?
The InChIKey is ZDFLKYWOVFMPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)11-3-4-12-8-16-6-5-10(12)7-11/h3-4,7,9,13,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid?
3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid is sourced from PubChem (CID 110489057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).