(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid

C16H16BrNO3 — CID 7022682

IUPAC(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
SMILESN[C@H](CC(=O)O)c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-13-8-12(14(18)9-16(19)20)6-7-15(13)21-10-11-4-2-1-3-5-11/h1-8,14H,9-10,18H2,(H,19,20)/t14-/m1/s1
InChIKeyUVUOXDNGWACRSJ-CQSZACIVSA-N
MW350.21 g/mol
LogP3.50
Rot. Bonds6

About (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid

(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid (PubChem CID 7022682) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
PubChem CID7022682
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
SMILESN[C@H](CC(=O)O)c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-13-8-12(14(18)9-16(19)20)6-7-15(13)21-10-11-4-2-1-3-5-11/h1-8,14H,9-10,18H2,(H,19,20)/t14-/m1/s1
InChIKeyUVUOXDNGWACRSJ-CQSZACIVSA-N
XLogP3.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
CID 117463513
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7018598
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol
CID 134498894
1-(3-chloro-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894576
4-(1-aminopropyl)-2-phenylmethoxybenzoic acid
CID 123417616

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid (CID 7022682) is (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid is N[C@H](CC(=O)O)c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is UVUOXDNGWACRSJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-13-8-12(14(18)9-16(19)20)6-7-15(13)21-10-11-4-2-1-3-5-11/h1-8,14H,9-10,18H2,(H,19,20)/t14-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid?
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 350.21 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 7022682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).