6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C18H25F2N3O6 — CID 142554150

IUPAC6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCNC(CCN)C(=O)Nc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(F)F)c1
InChIInChI=1S/C18H25F2N3O6/c1-22-12(4-5-21)17(25)23-9-2-3-13(11(6-9)16(19)20)28-15-8-10(24)7-14(29-15)18(26)27/h2-3,6,10,12,14-16,22,24H,4-5,7-8,21H2,1H3,(H,23,25)(H,26,27)
InChIKeyXXRDFUADTBOUPT-UHFFFAOYSA-N
MW417.41 g/mol
LogP0.83
Rot. Bonds9

About 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 142554150) has the molecular formula C18H25F2N3O6 and a molecular weight of 417.41 g/mol. Its IUPAC name is 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID142554150
Molecular FormulaC18H25F2N3O6
Molecular Weight417.41 g/mol
Exact Mass417.17
IUPAC Name6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCNC(CCN)C(=O)Nc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(F)F)c1
InChIInChI=1S/C18H25F2N3O6/c1-22-12(4-5-21)17(25)23-9-2-3-13(11(6-9)16(19)20)28-15-8-10(24)7-14(29-15)18(26)27/h2-3,6,10,12,14-16,22,24H,4-5,7-8,21H2,1H3,(H,23,25)(H,26,27)
InChIKeyXXRDFUADTBOUPT-UHFFFAOYSA-N
XLogP0.83
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 142554166
(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 168967525
methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate
CID 161286656
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
5-[(4-ethoxy-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688900
(2S)-2-amino-N-(4-cyclopentyloxy-3-fluorophenyl)propanamide
CID 119336628
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
N-[3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 167081681
6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 176950287
4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid
CID 170738909

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 142554150) is 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is CNC(CCN)C(=O)Nc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(F)F)c1.
What is the InChIKey of 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is XXRDFUADTBOUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O6/c1-22-12(4-5-21)17(25)23-9-2-3-13(11(6-9)16(19)20)28-15-8-10(24)7-14(29-15)18(26)27/h2-3,6,10,12,14-16,22,24H,4-5,7-8,21H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of 0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 142554150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).