(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid

C22H29NO4 — CID 99796468

IUPAC(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
SMILESCCOc1cc(CN[C@H](Cc2ccccc2)C(=O)O)ccc1OCC(C)C
InChIInChI=1S/C22H29NO4/c1-4-26-21-13-18(10-11-20(21)27-15-16(2)3)14-23-19(22(24)25)12-17-8-6-5-7-9-17/h5-11,13,16,19,23H,4,12,14-15H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyYCYSUDLDKTYJNP-LJQANCHMSA-N
MW371.48 g/mol
LogP3.91
Rot. Bonds11

About (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid

(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid (PubChem CID 99796468) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
PubChem CID99796468
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
SMILESCCOc1cc(CN[C@H](Cc2ccccc2)C(=O)O)ccc1OCC(C)C
InChIInChI=1S/C22H29NO4/c1-4-26-21-13-18(10-11-20(21)27-15-16(2)3)14-23-19(22(24)25)12-17-8-6-5-7-9-17/h5-11,13,16,19,23H,4,12,14-15H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyYCYSUDLDKTYJNP-LJQANCHMSA-N
XLogP3.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796488
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid (CID 99796468) is (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid is CCOc1cc(CN[C@H](Cc2ccccc2)C(=O)O)ccc1OCC(C)C.
What is the InChIKey of (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The InChIKey is YCYSUDLDKTYJNP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29NO4/c1-4-26-21-13-18(10-11-20(21)27-15-16(2)3)14-23-19(22(24)25)12-17-8-6-5-7-9-17/h5-11,13,16,19,23H,4,12,14-15H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99796468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).