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

C26H29FN4O5 — CID 18313966

IUPAC3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1)c1cc(CCC(=O)O)on1
InChIInChI=1S/C26H29FN4O5/c1-16(2)13-22(23-15-19(36-31-23)11-12-25(33)34)29-24(32)14-17-7-9-18(10-8-17)28-26(35)30-21-6-4-3-5-20(21)27/h3-10,15-16,22H,11-14H2,1-2H3,(H,29,32)(H,33,34)(H2,28,30,35)
InChIKeyNDAOQILPGCTKAO-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.92
Rot. Bonds11

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

3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 18313966) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid
PubChem CID18313966
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1)c1cc(CCC(=O)O)on1
InChIInChI=1S/C26H29FN4O5/c1-16(2)13-22(23-15-19(36-31-23)11-12-25(33)34)29-24(32)14-17-7-9-18(10-8-17)28-26(35)30-21-6-4-3-5-20(21)27/h3-10,15-16,22H,11-14H2,1-2H3,(H,29,32)(H,33,34)(H2,28,30,35)
InChIKeyNDAOQILPGCTKAO-UHFFFAOYSA-N
XLogP4.92
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

CP-664511
CID 9828124
1-Cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10622585
3-[3-((S)-3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-butyl)-isoxazol-5-yl]-propionic acid
CID 10028612
4-[3-((S)-3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-butyl)-isoxazol-5-yl]-butyric acid
CID 44321513
5-[3-(heptanoylamino)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 145960815
5-[4-(heptanoylamino)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 145962724
N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2738200
(3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 50991880
(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
CID 50991881
(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid
CID 50991965
5-fluoro-N-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510774
(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid
CID 84973128

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid (CID 18313966) is 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-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-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid is CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1)c1cc(CCC(=O)O)on1.
What is the InChIKey of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is NDAOQILPGCTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-16(2)13-22(23-15-19(36-31-23)11-12-25(33)34)29-24(32)14-17-7-9-18(10-8-17)28-26(35)30-21-6-4-3-5-20(21)27/h3-10,15-16,22H,11-14H2,1-2H3,(H,29,32)(H,33,34)(H2,28,30,35).
What are the key properties of 3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid?
3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 496.54 g/mol, XLogP of 4.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 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-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 18313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).