(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid

C18H21NO3 — CID 95003579

IUPAC(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCc1cccc(COc2cccc(CN[C@H](C)C(=O)O)c2)c1
InChIInChI=1S/C18H21NO3/c1-13-5-3-7-16(9-13)12-22-17-8-4-6-15(10-17)11-19-14(2)18(20)21/h3-10,14,19H,11-12H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyHOXKISGMZZNHEH-CQSZACIVSA-N
MW299.37 g/mol
LogP3.14
Rot. Bonds7

About (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid

(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 95003579) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID95003579
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCc1cccc(COc2cccc(CN[C@H](C)C(=O)O)c2)c1
InChIInChI=1S/C18H21NO3/c1-13-5-3-7-16(9-13)12-22-17-8-4-6-15(10-17)11-19-14(2)18(20)21/h3-10,14,19H,11-12H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyHOXKISGMZZNHEH-CQSZACIVSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
(1R)-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51993062
(2S)-2-[(3-phenylmethoxyphenyl)methylamino]propanamide
CID 10708191
3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528196
2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528776
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
(2R)-N-methyl-2-[(3-methylphenyl)methylamino]propanamide
CID 93383408
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid (CID 95003579) is (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid is Cc1cccc(COc2cccc(CN[C@H](C)C(=O)O)c2)c1.
What is the InChIKey of (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is HOXKISGMZZNHEH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-5-3-7-16(9-13)12-22-17-8-4-6-15(10-17)11-19-14(2)18(20)21/h3-10,14,19H,11-12H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 95003579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).