2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid

C19H16Cl2FNO3 — CID 146565470

IUPAC2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid
SMILESNC(Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2)C(=O)O
InChIInChI=1S/C19H16Cl2FNO3/c20-13-5-10(22)6-14(21)17(13)11-2-1-8(4-15(23)19(24)25)16-12-3-9(12)7-26-18(11)16/h1-2,5-6,9,12,15H,3-4,7,23H2,(H,24,25)
InChIKeyCDCPMBVTDDAHOY-UHFFFAOYSA-N
MW396.25 g/mol
LogP4.25
Rot. Bonds4

About 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid

2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid (PubChem CID 146565470) has the molecular formula C19H16Cl2FNO3 and a molecular weight of 396.25 g/mol. Its IUPAC name is 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid
PubChem CID146565470
Molecular FormulaC19H16Cl2FNO3
Molecular Weight396.25 g/mol
Exact Mass395.05
IUPAC Name2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid
SMILESNC(Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2)C(=O)O
InChIInChI=1S/C19H16Cl2FNO3/c20-13-5-10(22)6-14(21)17(13)11-2-1-8(4-15(23)19(24)25)16-12-3-9(12)7-26-18(11)16/h1-2,5-6,9,12,15H,3-4,7,23H2,(H,24,25)
InChIKeyCDCPMBVTDDAHOY-UHFFFAOYSA-N
XLogP4.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate
CID 151911029
3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146565698
2-amino-3-(3-chloro-2-cyclopropyloxy-5-fluorophenyl)propanoic acid
CID 117436914
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 146565635
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
CID 117477835
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-amino-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 130041515
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid (CID 146565470) is 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid is NC(Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid?
The InChIKey is CDCPMBVTDDAHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO3/c20-13-5-10(22)6-14(21)17(13)11-2-1-8(4-15(23)19(24)25)16-12-3-9(12)7-26-18(11)16/h1-2,5-6,9,12,15H,3-4,7,23H2,(H,24,25).
What are the key properties of 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid?
2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid has a molecular weight of 396.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid is sourced from PubChem (CID 146565470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).