2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane

C16H26FN3O5 — CID 178095954

IUPAC2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
SMILESCC.CNC(=O)Nc1c(C)c(OC)c(OC)c(F)c1CC(N)C(=O)O
InChIInChI=1S/C14H20FN3O5.C2H6/c1-6-10(18-14(21)17-2)7(5-8(16)13(19)20)9(15)12(23-4)11(6)22-3;1-2/h8H,5,16H2,1-4H3,(H,19,20)(H2,17,18,21);1-2H3
InChIKeyMQCRGAGHGJGTNM-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.88
Rot. Bonds6

About 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane

2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane (PubChem CID 178095954) has the molecular formula C16H26FN3O5 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
PubChem CID178095954
Molecular FormulaC16H26FN3O5
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
SMILESCC.CNC(=O)Nc1c(C)c(OC)c(OC)c(F)c1CC(N)C(=O)O
InChIInChI=1S/C14H20FN3O5.C2H6/c1-6-10(18-14(21)17-2)7(5-8(16)13(19)20)9(15)12(23-4)11(6)22-3;1-2/h8H,5,16H2,1-4H3,(H,19,20)(H2,17,18,21);1-2H3
InChIKeyMQCRGAGHGJGTNM-UHFFFAOYSA-N
XLogP1.88
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 178095883
CID 178095883
2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane
CID 178095613
2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
CID 178095642
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057
CID 178095727
CID 178095727
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane?
The IUPAC name of 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane (CID 178095954) is 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane?
The canonical SMILES for 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane is CC.CNC(=O)Nc1c(C)c(OC)c(OC)c(F)c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane?
The InChIKey is MQCRGAGHGJGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O5.C2H6/c1-6-10(18-14(21)17-2)7(5-8(16)13(19)20)9(15)12(23-4)11(6)22-3;1-2/h8H,5,16H2,1-4H3,(H,19,20)(H2,17,18,21);1-2H3.
What are the key properties of 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane?
2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane has a molecular weight of 359.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane is sourced from PubChem (CID 178095954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).