(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H20N2O3 — CID 103870835

IUPAC(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c16-8-4-3-7-14(18)17-10-12-6-2-1-5-11(12)9-13(17)15(19)20/h1-2,5-6,13H,3-4,7-10,16H2,(H,19,20)/t13-/m0/s1
InChIKeyFVLQCTCTCYDMBD-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.15
Rot. Bonds5

About (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 103870835) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID103870835
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c16-8-4-3-7-14(18)17-10-12-6-2-1-5-11(12)9-13(17)15(19)20/h1-2,5-6,13H,3-4,7-10,16H2,(H,19,20)/t13-/m0/s1
InChIKeyFVLQCTCTCYDMBD-ZDUSSCGKSA-N
XLogP1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196199
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3R)-2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702048
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
2-[5-(3-methylphenoxy)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195707
(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125148008
2-[2-(2,6-difluorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126783700

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 103870835) is (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is NCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FVLQCTCTCYDMBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-8-4-3-7-14(18)17-10-12-6-2-1-5-11(12)9-13(17)15(19)20/h1-2,5-6,13H,3-4,7-10,16H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 103870835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).