3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

C26H35N3O4 — CID 122586599

IUPAC3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC)C2CCCOC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H35N3O4/c1-4-19(16-25(30)31)20-10-13-24(29(5-2)22-7-6-14-33-17-22)23(15-20)28-26(32)27-21-11-8-18(3)9-12-21/h8-13,15,19,22H,4-7,14,16-17H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyAVEOERFZHMYRAW-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.61
Rot. Bonds9

About 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 122586599) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
PubChem CID122586599
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC)C2CCCOC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H35N3O4/c1-4-19(16-25(30)31)20-10-13-24(29(5-2)22-7-6-14-33-17-22)23(15-20)28-26(32)27-21-11-8-18(3)9-12-21/h8-13,15,19,22H,4-7,14,16-17H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyAVEOERFZHMYRAW-UHFFFAOYSA-N
XLogP5.61
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586638
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (CID 122586599) is 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC)C2CCCOC2)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The InChIKey is AVEOERFZHMYRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-4-19(16-25(30)31)20-10-13-24(29(5-2)22-7-6-14-33-17-22)23(15-20)28-26(32)27-21-11-8-18(3)9-12-21/h8-13,15,19,22H,4-7,14,16-17H2,1-3H3,(H,30,31)(H2,27,28,32).
What are the key properties of 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 453.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 122586599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).