2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid

C26H35N3O4 — CID 89293723

IUPAC2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(CCc1ccc(OC(C)(C)C(=O)O)cc1)N(CCC)C(=O)N(N)CCc1ccccc1
InChIInChI=1S/C26H35N3O4/c1-5-18-28(25(32)29(27)19-17-21-9-7-6-8-10-21)20(2)11-12-22-13-15-23(16-14-22)33-26(3,4)24(30)31/h6-10,13-16H,2,5,11-12,17-19,27H2,1,3-4H3,(H,30,31)
InChIKeySHNZGIVCIWKRRJ-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.63
Rot. Bonds12

About 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 89293723) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid
PubChem CID89293723
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(CCc1ccc(OC(C)(C)C(=O)O)cc1)N(CCC)C(=O)N(N)CCc1ccccc1
InChIInChI=1S/C26H35N3O4/c1-5-18-28(25(32)29(27)19-17-21-9-7-6-8-10-21)20(2)11-12-22-13-15-23(16-14-22)33-26(3,4)24(30)31/h6-10,13-16H,2,5,11-12,17-19,27H2,1,3-4H3,(H,30,31)
InChIKeySHNZGIVCIWKRRJ-UHFFFAOYSA-N
XLogP4.63
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic 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

2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid
CID 89293737
2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803107
2-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid
CID 143282503
2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713313
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid
CID 11995778
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
2-[4-[2-[(3-methoxynaphthalene-2-carbonyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 24752174
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
3-amino-N,2,2-trimethyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 119706013

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid (CID 89293723) is 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid is C=C(CCc1ccc(OC(C)(C)C(=O)O)cc1)N(CCC)C(=O)N(N)CCc1ccccc1.
What is the InChIKey of 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is SHNZGIVCIWKRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-5-18-28(25(32)29(27)19-17-21-9-7-6-8-10-21)20(2)11-12-22-13-15-23(16-14-22)33-26(3,4)24(30)31/h6-10,13-16H,2,5,11-12,17-19,27H2,1,3-4H3,(H,30,31).
What are the key properties of 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 453.58 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 89293723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).