3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid

C26H34FN3O5 — CID 122586413

IUPAC3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCOC[C@H]2C(C)C)c(NC(=O)Nc2ccc(OC)cc2F)c1
InChIInChI=1S/C26H34FN3O5/c1-5-17(13-25(31)32)18-6-9-23(30-10-11-35-15-24(30)16(2)3)22(12-18)29-26(33)28-21-8-7-19(34-4)14-20(21)27/h6-9,12,14,16-17,24H,5,10-11,13,15H2,1-4H3,(H,31,32)(H2,28,29,33)/t17?,24-/m0/s1
InChIKeyPKDUFFINGNAIJJ-UCSBTNPJSA-N
MW487.57 g/mol
LogP5.31
Rot. Bonds9

About 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid

3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid (PubChem CID 122586413) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid
PubChem CID122586413
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC Name3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCOC[C@H]2C(C)C)c(NC(=O)Nc2ccc(OC)cc2F)c1
InChIInChI=1S/C26H34FN3O5/c1-5-17(13-25(31)32)18-6-9-23(30-10-11-35-15-24(30)16(2)3)22(12-18)29-26(33)28-21-8-7-19(34-4)14-20(21)27/h6-9,12,14,16-17,24H,5,10-11,13,15H2,1-4H3,(H,31,32)(H2,28,29,33)/t17?,24-/m0/s1
InChIKeyPKDUFFINGNAIJJ-UCSBTNPJSA-N
XLogP5.31
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586761
methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
CID 122587519
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586265
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586740
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586069
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586071
methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587535
(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122593184
(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122587105
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122586032

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid (CID 122586413) is 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCOC[C@H]2C(C)C)c(NC(=O)Nc2ccc(OC)cc2F)c1.
What is the InChIKey of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid?
The InChIKey is PKDUFFINGNAIJJ-UCSBTNPJSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-5-17(13-25(31)32)18-6-9-23(30-10-11-35-15-24(30)16(2)3)22(12-18)29-26(33)28-21-8-7-19(34-4)14-20(21)27/h6-9,12,14,16-17,24H,5,10-11,13,15H2,1-4H3,(H,31,32)(H2,28,29,33)/t17?,24-/m0/s1.
What are the key properties of 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid?
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid has a molecular weight of 487.57 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122586413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).