(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid

C18H20BrNO3 — CID 122037769

IUPAC(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(C)N[C@H](Cc2ccccc2)C(=O)O)c(Br)c1
InChIInChI=1S/C18H20BrNO3/c1-12(15-9-8-14(23-2)11-16(15)19)20-17(18(21)22)10-13-6-4-3-5-7-13/h3-9,11-12,17,20H,10H2,1-2H3,(H,21,22)/t12?,17-/m1/s1
InChIKeyOVLJVUWTUWSXCF-RGUGMKFQSA-N
MW378.27 g/mol
LogP3.80
Rot. Bonds7

About (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid

(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid (PubChem CID 122037769) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid
PubChem CID122037769
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(C)N[C@H](Cc2ccccc2)C(=O)O)c(Br)c1
InChIInChI=1S/C18H20BrNO3/c1-12(15-9-8-14(23-2)11-16(15)19)20-17(18(21)22)10-13-6-4-3-5-7-13/h3-9,11-12,17,20H,10H2,1-2H3,(H,21,22)/t12?,17-/m1/s1
InChIKeyOVLJVUWTUWSXCF-RGUGMKFQSA-N
XLogP3.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 102563008
5-methoxy-2-[1-(1-phenylpropan-2-ylamino)ethyl]phenol
CID 63012949
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
CID 122035910
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2-amino-2-(2-bromo-4-methoxyphenyl)acetic acid
CID 82623810
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46607077
(2R)-2-[(1-methoxy-3-phenylpropan-2-yl)amino]-3-phenylpropanoic acid
CID 122037947
2-(2-bromophenyl)-3-(4-methoxyphenyl)propanoic acid
CID 79439722
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid (CID 122037769) is (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid is COc1ccc(C(C)N[C@H](Cc2ccccc2)C(=O)O)c(Br)c1.
What is the InChIKey of (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid?
The InChIKey is OVLJVUWTUWSXCF-RGUGMKFQSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-12(15-9-8-14(23-2)11-16(15)19)20-17(18(21)22)10-13-6-4-3-5-7-13/h3-9,11-12,17,20H,10H2,1-2H3,(H,21,22)/t12?,17-/m1/s1.
What are the key properties of (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid?
(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid has a molecular weight of 378.27 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).