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

C14H18N2O3 — CID 43709406

IUPACmethyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O3/c1-9(14(18)19-2)16-13(17)12-7-10-5-3-4-6-11(10)8-15-12/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyDNCYUTSOBCCOLD-QHGLUPRGSA-N
MW262.31 g/mol
LogP0.38
Rot. Bonds3

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

methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate (PubChem CID 43709406) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
PubChem CID43709406
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O3/c1-9(14(18)19-2)16-13(17)12-7-10-5-3-4-6-11(10)8-15-12/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyDNCYUTSOBCCOLD-QHGLUPRGSA-N
XLogP0.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896569
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65048853
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966575
copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 53389996
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate (CID 43709406) is methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate?
The InChIKey is DNCYUTSOBCCOLD-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(14(18)19-2)16-13(17)12-7-10-5-3-4-6-11(10)8-15-12/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)/t9-,12?/m0/s1.
What are the key properties of methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate?
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate has a molecular weight of 262.31 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate is sourced from PubChem (CID 43709406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).