4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid

C17H23F2N3O4 — CID 122093371

IUPAC4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cc(F)c(F)cc1N1CCOCC1
InChIInChI=1S/C17H23F2N3O4/c1-17(2,4-3-15(23)24)21-16(25)20-13-9-11(18)12(19)10-14(13)22-5-7-26-8-6-22/h9-10H,3-8H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyIDLGLQDRSIXMPR-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.57
Rot. Bonds6

About 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122093371) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122093371
Molecular FormulaC17H23F2N3O4
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Name4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cc(F)c(F)cc1N1CCOCC1
InChIInChI=1S/C17H23F2N3O4/c1-17(2,4-3-15(23)24)21-16(25)20-13-9-11(18)12(19)10-14(13)22-5-7-26-8-6-22/h9-10H,3-8H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyIDLGLQDRSIXMPR-UHFFFAOYSA-N
XLogP2.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-fluoro-4-(morpholine-4-carbonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122090760
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
4-methyl-4-(morpholine-4-carbonylamino)pentanoic acid
CID 62050012
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107576260
4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119357271
3-[(5-chloro-2-morpholin-4-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074139
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
N-(5-fluoro-2-morpholin-4-ylphenyl)-2,2-dimethylpropanamide
CID 113092676
3-[(4-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
CID 122095228
1-(5-chloro-2-piperidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925885

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 122093371) is 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1cc(F)c(F)cc1N1CCOCC1.
What is the InChIKey of 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is IDLGLQDRSIXMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c1-17(2,4-3-15(23)24)21-16(25)20-13-9-11(18)12(19)10-14(13)22-5-7-26-8-6-22/h9-10H,3-8H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 371.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122093371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).