4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid

C14H18N2O4 — CID 107838164

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O4/c17-12(13(18)19)5-7-15-14(20)16-8-6-10-3-1-2-4-11(10)9-16/h1-4,12,17H,5-9H2,(H,15,20)(H,18,19)
InChIKeyUJUXEWCXYSZEPV-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.59
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid

4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid (PubChem CID 107838164) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
PubChem CID107838164
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O4/c17-12(13(18)19)5-7-15-14(20)16-8-6-10-3-1-2-4-11(10)9-16/h1-4,12,17H,5-9H2,(H,15,20)(H,18,19)
InChIKeyUJUXEWCXYSZEPV-UHFFFAOYSA-N
XLogP0.59
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839885
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
CID 119367184
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
(2S)-2-hydroxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)butanoic acid
CID 107840294
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid (CID 107838164) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid is O=C(O)C(O)CCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
The InChIKey is UJUXEWCXYSZEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12(13(18)19)5-7-15-14(20)16-8-6-10-3-1-2-4-11(10)9-16/h1-4,12,17H,5-9H2,(H,15,20)(H,18,19).
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid?
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107838164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).