methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate

C14H18N2O4 — CID 107222796

IUPACmethyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H18N2O4/c1-20-14(19)12(17)8-16-13(18)10-3-2-9-4-5-15-7-11(9)6-10/h2-3,6,12,15,17H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyIMAHGXUOESDQPQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.40
Rot. Bonds4

About methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate

methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate (PubChem CID 107222796) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate
PubChem CID107222796
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H18N2O4/c1-20-14(19)12(17)8-16-13(18)10-3-2-9-4-5-15-7-11(9)6-10/h2-3,6,12,15,17H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyIMAHGXUOESDQPQ-UHFFFAOYSA-N
XLogP-0.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2-hydroxy-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 106175565
methyl 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103958226
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103879254
methyl 3-[(4-amino-3-methoxybenzoyl)amino]-2-hydroxypropanoate
CID 107211629
N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998690
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
N-(2-hydroxy-2-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 106292129
N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 82171879
N-(4-hydroxy-2,2-dimethylbutyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 106148075
N-[(1-ethylcyclobutyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 105056005
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate?
The IUPAC name of methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate (CID 107222796) is methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate?
The canonical SMILES for methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate is COC(=O)C(O)CNC(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate?
The InChIKey is IMAHGXUOESDQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-14(19)12(17)8-16-13(18)10-3-2-9-4-5-15-7-11(9)6-10/h2-3,6,12,15,17H,4-5,7-8H2,1H3,(H,16,18).
What are the key properties of methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate?
methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate has a molecular weight of 278.31 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate is sourced from PubChem (CID 107222796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).