3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C25H28FN5O5 — CID 18313931

IUPAC3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1)c1noc(CCC(=O)O)n1
InChIInChI=1S/C25H28FN5O5/c1-15(2)13-20(24-30-22(36-31-24)11-12-23(33)34)28-21(32)14-16-7-9-17(10-8-16)27-25(35)29-19-6-4-3-5-18(19)26/h3-10,15,20H,11-14H2,1-2H3,(H,28,32)(H,33,34)(H2,27,29,35)
InChIKeyWNGIJWWXPVEZIA-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.32
Rot. Bonds11

About 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 18313931) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID18313931
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1)c1noc(CCC(=O)O)n1
InChIInChI=1S/C25H28FN5O5/c1-15(2)13-20(24-30-22(36-31-24)11-12-23(33)34)28-21(32)14-16-7-9-17(10-8-16)27-25(35)29-19-6-4-3-5-18(19)26/h3-10,15,20H,11-14H2,1-2H3,(H,28,32)(H,33,34)(H2,27,29,35)
InChIKeyWNGIJWWXPVEZIA-UHFFFAOYSA-N
XLogP4.32
TPSA146.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid
CID 18313929
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid
CID 122110181
(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70100423
3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
CID 101142404
ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate
CID 59879514
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 18313847
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2-fluorophenyl)urea
CID 46382289
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 24688394
2-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92738396

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 18313931) is 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid is CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1)c1noc(CCC(=O)O)n1.
What is the InChIKey of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is WNGIJWWXPVEZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-15(2)13-20(24-30-22(36-31-24)11-12-23(33)34)28-21(32)14-16-7-9-17(10-8-16)27-25(35)29-19-6-4-3-5-18(19)26/h3-10,15,20H,11-14H2,1-2H3,(H,28,32)(H,33,34)(H2,27,29,35).
What are the key properties of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 497.53 g/mol, XLogP of 4.32, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 18313931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).