2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid

C21H27NO2 — CID 68837599

IUPAC2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
SMILESCC(Cc1cccc(C[C@@H](C)N[C@H](C)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C21H27NO2/c1-15(21(23)24)12-18-8-7-9-19(14-18)13-16(2)22-17(3)20-10-5-4-6-11-20/h4-11,14-17,22H,12-13H2,1-3H3,(H,23,24)/t15?,16-,17-/m1/s1
InChIKeyZHSBBNWQYYPWMI-YJEKIOLLSA-N
MW325.45 g/mol
LogP4.23
Rot. Bonds8

About 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid

2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid (PubChem CID 68837599) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
PubChem CID68837599
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
SMILESCC(Cc1cccc(C[C@@H](C)N[C@H](C)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C21H27NO2/c1-15(21(23)24)12-18-8-7-9-19(14-18)13-16(2)22-17(3)20-10-5-4-6-11-20/h4-11,14-17,22H,12-13H2,1-3H3,(H,23,24)/t15?,16-,17-/m1/s1
InChIKeyZHSBBNWQYYPWMI-YJEKIOLLSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
2-[3-[(2S)-2-[[(1S)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 66782242
2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 68718395
3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 68719445
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate
CID 46938717
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate;hydrochloride
CID 46938908
tert-butyl N-[2-[3-[2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]ethyl]carbamate
CID 66781839
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-2-amine
CID 81366808
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid (CID 68837599) is 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid is CC(Cc1cccc(C[C@@H](C)N[C@H](C)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid?
The InChIKey is ZHSBBNWQYYPWMI-YJEKIOLLSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15(21(23)24)12-18-8-7-9-19(14-18)13-16(2)22-17(3)20-10-5-4-6-11-20/h4-11,14-17,22H,12-13H2,1-3H3,(H,23,24)/t15?,16-,17-/m1/s1.
What are the key properties of 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid?
2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 68837599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).