3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid

C25H29N5O5 — CID 18313929

IUPAC3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccn2)cc1)c1coc(CCC(=O)O)n1
InChIInChI=1S/C25H29N5O5/c1-16(2)13-19(20-15-35-23(29-20)10-11-24(32)33)28-22(31)14-17-6-8-18(9-7-17)27-25(34)30-21-5-3-4-12-26-21/h3-9,12,15-16,19H,10-11,13-14H2,1-2H3,(H,28,31)(H,32,33)(H2,26,27,30,34)
InChIKeyNRPMRMINZHUJGF-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.18
Rot. Bonds11

About 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid

3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid (PubChem CID 18313929) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid
PubChem CID18313929
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccn2)cc1)c1coc(CCC(=O)O)n1
InChIInChI=1S/C25H29N5O5/c1-16(2)13-19(20-15-35-23(29-20)10-11-24(32)33)28-22(31)14-17-6-8-18(9-7-17)27-25(34)30-21-5-3-4-12-26-21/h3-9,12,15-16,19H,10-11,13-14H2,1-2H3,(H,28,31)(H,32,33)(H2,26,27,30,34)
InChIKeyNRPMRMINZHUJGF-UHFFFAOYSA-N
XLogP4.18
TPSA146.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 18313931
3-[2-[3-methyl-1-[[2-[3-methyl-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-thiazol-4-yl]propanoic acid
CID 18313970
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
1-(4-ethylphenyl)-3-pyridin-2-ylurea
CID 6469550
3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 18313793
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]acetamide
CID 141016993
4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid
CID 18313866
1-(4-fluorophenyl)-3-pyridin-2-ylurea
CID 17267918
ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate
CID 171679582

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid (CID 18313929) is 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid is CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccn2)cc1)c1coc(CCC(=O)O)n1.
What is the InChIKey of 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is NRPMRMINZHUJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-16(2)13-19(20-15-35-23(29-20)10-11-24(32)33)28-22(31)14-17-6-8-18(9-7-17)27-25(34)30-21-5-3-4-12-26-21/h3-9,12,15-16,19H,10-11,13-14H2,1-2H3,(H,28,31)(H,32,33)(H2,26,27,30,34).
What are the key properties of 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid?
3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 479.54 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 18313929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).