(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid

C16H22N2O3 — CID 79009555

IUPAC(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCc2ccccc2CC1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(2)14(15(19)20)17-16(21)18-9-7-12-5-3-4-6-13(12)8-10-18/h3-6,11,14H,7-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyJMCFIRHOONSHCR-CQSZACIVSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds3

About (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid

(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid (PubChem CID 79009555) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
PubChem CID79009555
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCc2ccccc2CC1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(2)14(15(19)20)17-16(21)18-9-7-12-5-3-4-6-13(12)8-10-18/h3-6,11,14H,7-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyJMCFIRHOONSHCR-CQSZACIVSA-N
XLogP1.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid with MolForge

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Related Compounds

(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153624
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349033
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid
CID 41129473
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid (CID 79009555) is (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid is CC(C)[C@@H](NC(=O)N1CCc2ccccc2CC1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid?
The InChIKey is JMCFIRHOONSHCR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)14(15(19)20)17-16(21)18-9-7-12-5-3-4-6-13(12)8-10-18/h3-6,11,14H,7-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid?
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid is sourced from PubChem (CID 79009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).