2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid

C27H37N3O4 — CID 90458058

IUPAC2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid
SMILESCc1ccc(NC(=O)Nc2cc(C3(CC(=O)O)COC3)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C27H37N3O4/c1-18(2)14-30(15-19(3)4)24-11-8-21(27(13-25(31)32)16-34-17-27)12-23(24)29-26(33)28-22-9-6-20(5)7-10-22/h6-12,18-19H,13-17H2,1-5H3,(H,31,32)(H2,28,29,33)
InChIKeyJHTIOQNVWCDGIE-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.50
Rot. Bonds10

About 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid

2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid (PubChem CID 90458058) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid
PubChem CID90458058
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid
SMILESCc1ccc(NC(=O)Nc2cc(C3(CC(=O)O)COC3)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C27H37N3O4/c1-18(2)14-30(15-19(3)4)24-11-8-21(27(13-25(31)32)16-34-17-27)12-23(24)29-26(33)28-22-9-6-20(5)7-10-22/h6-12,18-19H,13-17H2,1-5H3,(H,31,32)(H2,28,29,33)
InChIKeyJHTIOQNVWCDGIE-UHFFFAOYSA-N
XLogP5.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid (CID 90458058) is 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid is Cc1ccc(NC(=O)Nc2cc(C3(CC(=O)O)COC3)ccc2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid?
The InChIKey is JHTIOQNVWCDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-18(2)14-30(15-19(3)4)24-11-8-21(27(13-25(31)32)16-34-17-27)12-23(24)29-26(33)28-22-9-6-20(5)7-10-22/h6-12,18-19H,13-17H2,1-5H3,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid?
2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 467.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 90458058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).