3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid

C28H32N2O4 — CID 4585122

IUPAC3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid
SMILESCOC(=O)c1ccc(C(NCCc2ccccc2)C(CNCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H32N2O4/c1-34-28(33)24-14-12-23(13-15-24)26(30-19-17-22-10-6-3-7-11-22)25(27(31)32)20-29-18-16-21-8-4-2-5-9-21/h2-15,25-26,29-30H,16-20H2,1H3,(H,31,32)
InChIKeyKKIVPHOASYUSAA-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.88
Rot. Bonds13

About 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid

3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid (PubChem CID 4585122) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid
PubChem CID4585122
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid
SMILESCOC(=O)c1ccc(C(NCCc2ccccc2)C(CNCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H32N2O4/c1-34-28(33)24-14-12-23(13-15-24)26(30-19-17-22-10-6-3-7-11-22)25(27(31)32)20-29-18-16-21-8-4-2-5-9-21/h2-15,25-26,29-30H,16-20H2,1H3,(H,31,32)
InChIKeyKKIVPHOASYUSAA-UHFFFAOYSA-N
XLogP3.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid
CID 3816556
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate
CID 22098426
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate
CID 119701393
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
CID 101418575

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid?
The IUPAC name of 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid (CID 4585122) is 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid?
The canonical SMILES for 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid is COC(=O)c1ccc(C(NCCc2ccccc2)C(CNCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid?
The InChIKey is KKIVPHOASYUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-34-28(33)24-14-12-23(13-15-24)26(30-19-17-22-10-6-3-7-11-22)25(27(31)32)20-29-18-16-21-8-4-2-5-9-21/h2-15,25-26,29-30H,16-20H2,1H3,(H,31,32).
What are the key properties of 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid?
3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 3.88, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid is sourced from PubChem (CID 4585122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).