(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H22N2O3 — CID 107146674

IUPAC(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-3-8-13(17)15(19)18-10-12-7-5-4-6-11(12)9-14(18)16(20)21/h4-7,13-14H,2-3,8-10,17H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyDXSBMCPQDRPBJX-KBPBESRZSA-N
MW290.36 g/mol
LogP1.54
Rot. Bonds5

About (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 107146674) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID107146674
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-3-8-13(17)15(19)18-10-12-7-5-4-6-11(12)9-14(18)16(20)21/h4-7,13-14H,2-3,8-10,17H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyDXSBMCPQDRPBJX-KBPBESRZSA-N
XLogP1.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62473947
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195802
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 107146674) is (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DXSBMCPQDRPBJX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-8-13(17)15(19)18-10-12-7-5-4-6-11(12)9-14(18)16(20)21/h4-7,13-14H,2-3,8-10,17H2,1H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 107146674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).