3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid

C25H36N4O3 — CID 90458502

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cn1
InChIInChI=1S/C25H36N4O3/c1-16(2)14-29(15-17(3)4)23-10-8-20(18(5)11-24(30)31)12-22(23)28-25(32)27-21-9-7-19(6)26-13-21/h7-10,12-13,16-18H,11,14-15H2,1-6H3,(H,30,31)(H2,27,28,32)
InChIKeyIIUQEVFRCHOWBD-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.73
Rot. Bonds10

About 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid (PubChem CID 90458502) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
PubChem CID90458502
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cn1
InChIInChI=1S/C25H36N4O3/c1-16(2)14-29(15-17(3)4)23-10-8-20(18(5)11-24(30)31)12-22(23)28-25(32)27-21-9-7-19(6)26-13-21/h7-10,12-13,16-18H,11,14-15H2,1-6H3,(H,30,31)(H2,27,28,32)
InChIKeyIIUQEVFRCHOWBD-UHFFFAOYSA-N
XLogP5.73
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
CID 90459153
3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid
CID 90458702
3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
CID 122587512
3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
CID 126722142
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
3-[(6-methyl-3-pyridinyl)amino]butanoic acid
CID 170628757
3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid
CID 135171997
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
CID 144715869
(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
CID 135153217
3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
CID 126722083
3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid
CID 135172065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid (CID 90458502) is 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid is Cc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cn1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid?
The InChIKey is IIUQEVFRCHOWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-16(2)14-29(15-17(3)4)23-10-8-20(18(5)11-24(30)31)12-22(23)28-25(32)27-21-9-7-19(6)26-13-21/h7-10,12-13,16-18H,11,14-15H2,1-6H3,(H,30,31)(H2,27,28,32).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid has a molecular weight of 440.59 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 90458502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).