2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid

C13H15N3O4 — CID 175620011

IUPAC2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid
SMILESCOc1cc(N=O)c2c(CC(N)C(=O)O)cn(C)c2c1
InChIInChI=1S/C13H15N3O4/c1-16-6-7(3-9(14)13(17)18)12-10(15-19)4-8(20-2)5-11(12)16/h4-6,9H,3,14H2,1-2H3,(H,17,18)
InChIKeyCGOYVCVQWYBLJL-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.54
Rot. Bonds5

About 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid

2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid (PubChem CID 175620011) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid
PubChem CID175620011
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid
SMILESCOc1cc(N=O)c2c(CC(N)C(=O)O)cn(C)c2c1
InChIInChI=1S/C13H15N3O4/c1-16-6-7(3-9(14)13(17)18)12-10(15-19)4-8(20-2)5-11(12)16/h4-6,9H,3,14H2,1-2H3,(H,17,18)
InChIKeyCGOYVCVQWYBLJL-UHFFFAOYSA-N
XLogP1.54
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(2-methoxy-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)propanoic acid
CID 82666863
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563
2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 122473844
(2S)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869077
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075
2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid
CID 83984029
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
(2R)-2-amino-3-(5-methoxy-3-pyridinyl)propanoic acid
CID 55268885

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid (CID 175620011) is 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid is COc1cc(N=O)c2c(CC(N)C(=O)O)cn(C)c2c1.
What is the InChIKey of 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid?
The InChIKey is CGOYVCVQWYBLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-16-6-7(3-9(14)13(17)18)12-10(15-19)4-8(20-2)5-11(12)16/h4-6,9H,3,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid?
2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid is sourced from PubChem (CID 175620011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).