3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid

C30H41N3O5 — CID 122586474

IUPAC3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(CC(=O)O)C3CC3)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C30H41N3O5/c1-4-38-25-10-8-23(9-11-25)31-30(36)32-27-17-22(26(18-29(34)35)21-5-6-21)7-12-28(27)33(19-20(2)3)24-13-15-37-16-14-24/h7-12,17,20-21,24,26H,4-6,13-16,18-19H2,1-3H3,(H,34,35)(H2,31,32,36)
InChIKeyUKONYONHHIGUAM-UHFFFAOYSA-N
MW523.67 g/mol
LogP6.34
Rot. Bonds12

About 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid

3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid (PubChem CID 122586474) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
PubChem CID122586474
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(CC(=O)O)C3CC3)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C30H41N3O5/c1-4-38-25-10-8-23(9-11-25)31-30(36)32-27-17-22(26(18-29(34)35)21-5-6-21)7-12-28(27)33(19-20(2)3)24-13-15-37-16-14-24/h7-12,17,20-21,24,26H,4-6,13-16,18-19H2,1-3H3,(H,34,35)(H2,31,32,36)
InChIKeyUKONYONHHIGUAM-UHFFFAOYSA-N
XLogP6.34
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid
CID 148758497
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid (CID 122586474) is 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid is CCOc1ccc(NC(=O)Nc2cc(C(CC(=O)O)C3CC3)ccc2N(CC(C)C)C2CCOCC2)cc1.
What is the InChIKey of 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid?
The InChIKey is UKONYONHHIGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-4-38-25-10-8-23(9-11-25)31-30(36)32-27-17-22(26(18-29(34)35)21-5-6-21)7-12-28(27)33(19-20(2)3)24-13-15-37-16-14-24/h7-12,17,20-21,24,26H,4-6,13-16,18-19H2,1-3H3,(H,34,35)(H2,31,32,36).
What are the key properties of 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid has a molecular weight of 523.67 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 122586474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).