2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane

C15H21FN4O4 — CID 178095877

IUPAC2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane
SMILESCC.COc1c(C(N)=O)c(C)c(F)c2c(CC(N)C(=O)O)[nH]nc12
InChIInChI=1S/C13H15FN4O4.C2H6/c1-4-7(12(16)19)11(22-2)10-8(9(4)14)6(17-18-10)3-5(15)13(20)21;1-2/h5H,3,15H2,1-2H3,(H2,16,19)(H,17,18)(H,20,21);1-2H3
InChIKeyBICCSBQOJLXABA-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.10
Rot. Bonds5

About 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane

2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane (PubChem CID 178095877) has the molecular formula C15H21FN4O4 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane
PubChem CID178095877
Molecular FormulaC15H21FN4O4
Molecular Weight340.36 g/mol
Exact Mass340.15
IUPAC Name2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane
SMILESCC.COc1c(C(N)=O)c(C)c(F)c2c(CC(N)C(=O)O)[nH]nc12
InChIInChI=1S/C13H15FN4O4.C2H6/c1-4-7(12(16)19)11(22-2)10-8(9(4)14)6(17-18-10)3-5(15)13(20)21;1-2/h5H,3,15H2,1-2H3,(H2,16,19)(H,17,18)(H,20,21);1-2H3
InChIKeyBICCSBQOJLXABA-UHFFFAOYSA-N
XLogP1.10
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 178095805
CID 178095805
2-amino-3-(7-fluoro-4-methoxy-6-methyl-2H-indazol-3-yl)propanoic acid
CID 178095816
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951
[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine
CID 178095652
2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
CID 178096014
CID 178096014
2-amino-3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)propanoic acid
CID 178095746
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
CID 178095954
3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane
CID 178095613
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane (CID 178095877) is 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane is CC.COc1c(C(N)=O)c(C)c(F)c2c(CC(N)C(=O)O)[nH]nc12.
What is the InChIKey of 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane?
The InChIKey is BICCSBQOJLXABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O4.C2H6/c1-4-7(12(16)19)11(22-2)10-8(9(4)14)6(17-18-10)3-5(15)13(20)21;1-2/h5H,3,15H2,1-2H3,(H2,16,19)(H,17,18)(H,20,21);1-2H3.
What are the key properties of 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane?
2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane has a molecular weight of 340.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane is sourced from PubChem (CID 178095877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).