3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid

C14H15N3O4 — CID 106110351

IUPAC3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1cccc2ccncc12)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-21-12(13(18)19)8-16-14(20)17-11-4-2-3-9-5-6-15-7-10(9)11/h2-7,12H,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVXMTUAMQEGFKRX-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.46
Rot. Bonds5

About 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid

3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid (PubChem CID 106110351) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid
PubChem CID106110351
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1cccc2ccncc12)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-21-12(13(18)19)8-16-14(20)17-11-4-2-3-9-5-6-15-7-10(9)11/h2-7,12H,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVXMTUAMQEGFKRX-UHFFFAOYSA-N
XLogP1.46
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide
CID 139180676
isoquinolin-8-ylurea
CID 67363282
2,2,2-trichloro-N-isoquinolin-8-ylacetamide
CID 22032621
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
3-[(3-carbamoylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110662
4-amino-N-isoquinolin-8-yl-2-methylbutanamide
CID 80543976
N-isoquinolin-8-yl-2-(2-methoxyethoxy)acetamide
CID 103747528
2-methoxy-3-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 106109788
N-isoquinolin-8-yl-2-phenylsulfanylbutanamide
CID 166234096
2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
CID 11779892
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid?
The IUPAC name of 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid (CID 106110351) is 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid is COC(CNC(=O)Nc1cccc2ccncc12)C(=O)O.
What is the InChIKey of 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid?
The InChIKey is VXMTUAMQEGFKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-12(13(18)19)8-16-14(20)17-11-4-2-3-9-5-6-15-7-10(9)11/h2-7,12H,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid?
3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid is sourced from PubChem (CID 106110351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).