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

C21H27NO4 — CID 99796488

IUPAC(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)cc1OCC(C)C
InChIInChI=1S/C21H27NO4/c1-15(2)14-26-20-12-17(9-10-19(20)25-3)13-22-18(21(23)24)11-16-7-5-4-6-8-16/h4-10,12,15,18,22H,11,13-14H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyKQVHOUQYMIBZKE-GOSISDBHSA-N
MW357.45 g/mol
LogP3.52
Rot. Bonds10

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

(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid (PubChem CID 99796488) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
PubChem CID99796488
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)cc1OCC(C)C
InChIInChI=1S/C21H27NO4/c1-15(2)14-26-20-12-17(9-10-19(20)25-3)13-22-18(21(23)24)11-16-7-5-4-6-8-16/h4-10,12,15,18,22H,11,13-14H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyKQVHOUQYMIBZKE-GOSISDBHSA-N
XLogP3.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
CID 60554654
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
CID 99796454

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid (CID 99796488) is (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid is COc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)cc1OCC(C)C.
What is the InChIKey of (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The InChIKey is KQVHOUQYMIBZKE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27NO4/c1-15(2)14-26-20-12-17(9-10-19(20)25-3)13-22-18(21(23)24)11-16-7-5-4-6-8-16/h4-10,12,15,18,22H,11,13-14H2,1-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid?
(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99796488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).