(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid

C16H16BrNO3 — CID 70477172

IUPAC(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-13-3-1-2-12(8-13)10-18-15(16(20)21)9-11-4-6-14(19)7-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)/t15-/m0/s1
InChIKeyPFLNDCHQVOJIIN-HNNXBMFYSA-N
MW350.21 g/mol
LogP2.94
Rot. Bonds6

About (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 70477172) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID70477172
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-13-3-1-2-12(8-13)10-18-15(16(20)21)9-11-4-6-14(19)7-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)/t15-/m0/s1
InChIKeyPFLNDCHQVOJIIN-HNNXBMFYSA-N
XLogP2.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 82364596
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 91399058
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
CID 18728967
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 175401031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 70477172) is (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)NCc1cccc(Br)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is PFLNDCHQVOJIIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-13-3-1-2-12(8-13)10-18-15(16(20)21)9-11-4-6-14(19)7-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 350.21 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 70477172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).