(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid

C27H29N3O4 — CID 70229851

IUPAC(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
SMILESCC(=CC(=O)c1ccccc1)N[C@H](Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C27H29N3O4/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyIUBVFCPNCZVINL-XMMPIXPASA-N
MW459.55 g/mol
LogP3.97
Rot. Bonds12

About (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid

(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid (PubChem CID 70229851) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
PubChem CID70229851
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
SMILESCC(=CC(=O)c1ccccc1)N[C@H](Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C27H29N3O4/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyIUBVFCPNCZVINL-XMMPIXPASA-N
XLogP3.97
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229850
N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70227422
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid
CID 70159645
S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
CID 89097684
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid
CID 18376356
(Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one
CID 126700942
2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanenitrile
CID 18794786
2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 18376286
CID 70551914
CID 70551914

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
The IUPAC name of (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid (CID 70229851) is (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid is CC(=CC(=O)c1ccccc1)N[C@H](Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
The InChIKey is IUBVFCPNCZVINL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29N3O4/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33)/t24-/m1/s1.
What are the key properties of (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid has a molecular weight of 459.55 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid is sourced from PubChem (CID 70229851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).