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

C14H18N2O4 — CID 107825907

IUPAC(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)[C@@H](CCO)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O4/c17-8-6-12(13(18)19)15-14(20)16-7-5-10-3-1-2-4-11(10)9-16/h1-4,12,17H,5-9H2,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyRIXPWPUTONQIOA-GFCCVEGCSA-N
MW278.31 g/mol
LogP0.59
Rot. Bonds4

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

(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid (PubChem CID 107825907) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
PubChem CID107825907
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)[C@@H](CCO)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O4/c17-8-6-12(13(18)19)15-14(20)16-7-5-10-3-1-2-4-11(10)9-16/h1-4,12,17H,5-9H2,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyRIXPWPUTONQIOA-GFCCVEGCSA-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

Analyze (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
2-(2,3-dihydroindole-1-carbonylamino)-4-hydroxybutanoic acid
CID 61230248
2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
CID 167984088
(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
CID 107566796
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 106316101
(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
CID 119367184
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid (CID 107825907) is (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid is O=C(O)[C@@H](CCO)NC(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid?
The InChIKey is RIXPWPUTONQIOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-8-6-12(13(18)19)15-14(20)16-7-5-10-3-1-2-4-11(10)9-16/h1-4,12,17H,5-9H2,(H,15,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid?
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-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 (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107825907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).