3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid

C24H33N5O4 — CID 122586657

IUPAC3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cncnc1)C1CCOCC1
InChIInChI=1S/C24H33N5O4/c1-16(2)14-29(20-6-8-33-9-7-20)22-5-4-18(17(3)10-23(30)31)11-21(22)28-24(32)27-19-12-25-15-26-13-19/h4-5,11-13,15-17,20H,6-10,14H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyLOYMXTXASQYWBA-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.34
Rot. Bonds9

About 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid

3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid (PubChem CID 122586657) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
PubChem CID122586657
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cncnc1)C1CCOCC1
InChIInChI=1S/C24H33N5O4/c1-16(2)14-29(20-6-8-33-9-7-20)22-5-4-18(17(3)10-23(30)31)11-21(22)28-24(32)27-19-12-25-15-26-13-19/h4-5,11-13,15-17,20H,6-10,14H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyLOYMXTXASQYWBA-UHFFFAOYSA-N
XLogP4.34
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119
3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid
CID 148758497
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
CID 146472000
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172250
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
CID 130331297

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid (CID 122586657) is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cncnc1)C1CCOCC1.
What is the InChIKey of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The InChIKey is LOYMXTXASQYWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-16(2)14-29(20-6-8-33-9-7-20)22-5-4-18(17(3)10-23(30)31)11-21(22)28-24(32)27-19-12-25-15-26-13-19/h4-5,11-13,15-17,20H,6-10,14H2,1-3H3,(H,30,31)(H2,27,28,32).
What are the key properties of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid is sourced from PubChem (CID 122586657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).