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

C15H16N2O3 — CID 104895581

IUPAC(3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC#CCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-7-16-9-14(18)17-10-12-6-4-3-5-11(12)8-13(17)15(19)20/h1,3-6,13,16H,7-10H2,(H,19,20)/t13-/m0/s1
InChIKeyAWDRINPNEVBFDG-ZDUSSCGKSA-N
MW272.30 g/mol
LogP0.25
Rot. Bonds4

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

(3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895581) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895581
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC#CCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-7-16-9-14(18)17-10-12-6-4-3-5-11(12)8-13(17)15(19)20/h1,3-6,13,16H,7-10H2,(H,19,20)/t13-/m0/s1
InChIKeyAWDRINPNEVBFDG-ZDUSSCGKSA-N
XLogP0.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517760
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3S)-2-[2-(1-aminocyclobutyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895601
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895581) is (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C#CCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AWDRINPNEVBFDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-7-16-9-14(18)17-10-12-6-4-3-5-11(12)8-13(17)15(19)20/h1,3-6,13,16H,7-10H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).