3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

C29H37N3O4 — CID 144867319

IUPAC3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCCCc1ccccc1N(C)CCN(O)Cc1cc(C(CC(=O)O)c2ccn(C)c(=O)c2)ccc1C
InChIInChI=1S/C29H37N3O4/c1-5-8-22-9-6-7-10-27(22)30(3)15-16-32(36)20-25-17-23(12-11-21(25)2)26(19-29(34)35)24-13-14-31(4)28(33)18-24/h6-7,9-14,17-18,26,36H,5,8,15-16,19-20H2,1-4H3,(H,34,35)
InChIKeyUSJSOYOFPSRJJV-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.58
Rot. Bonds12

About 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (PubChem CID 144867319) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
PubChem CID144867319
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCCCc1ccccc1N(C)CCN(O)Cc1cc(C(CC(=O)O)c2ccn(C)c(=O)c2)ccc1C
InChIInChI=1S/C29H37N3O4/c1-5-8-22-9-6-7-10-27(22)30(3)15-16-32(36)20-25-17-23(12-11-21(25)2)26(19-29(34)35)24-13-14-31(4)28(33)18-24/h6-7,9-14,17-18,26,36H,5,8,15-16,19-20H2,1-4H3,(H,34,35)
InChIKeyUSJSOYOFPSRJJV-UHFFFAOYSA-N
XLogP4.58
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
CID 118170620
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid
CID 122653403
3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
CID 123608390
ethyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
CID 118170456
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
1-methyl-2-oxo-N-(2-propylphenyl)pyridine-4-carboxamide
CID 31870618
2-[2-[2-hydroxyethyl(methyl)amino]phenyl]acetic acid
CID 83820596
3-[ethyl-(1-methyl-2-oxopyridine-4-carbonyl)amino]butanoic acid
CID 55123665
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
CID 123671316
2-(2-propylphenyl)acetic acid
CID 46897017
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid
CID 144867470
3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid
CID 123169644

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The IUPAC name of 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (CID 144867319) is 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The canonical SMILES for 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is CCCc1ccccc1N(C)CCN(O)Cc1cc(C(CC(=O)O)c2ccn(C)c(=O)c2)ccc1C.
What is the InChIKey of 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The InChIKey is USJSOYOFPSRJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-8-22-9-6-7-10-27(22)30(3)15-16-32(36)20-25-17-23(12-11-21(25)2)26(19-29(34)35)24-13-14-31(4)28(33)18-24/h6-7,9-14,17-18,26,36H,5,8,15-16,19-20H2,1-4H3,(H,34,35).
What are the key properties of 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid has a molecular weight of 491.63 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[hydroxy-[2-(N-methyl-2-propylanilino)ethyl]amino]methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is sourced from PubChem (CID 144867319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).