(2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid

C23H23NO3 — CID 154721057

IUPAC(2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid
SMILESNC[C@@](Cc1ccccc1)(C(=O)O)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C23H23NO3/c24-16-23(22(26)27,15-17-7-3-1-4-8-17)21(18-9-5-2-6-10-18)19-11-13-20(25)14-12-19/h1-14,21,25H,15-16,24H2,(H,26,27)/t21-,23+/m0/s1
InChIKeyYEFICHBPCKXXOR-JTHBVZDNSA-N
MW361.44 g/mol
LogP3.80
Rot. Bonds7

About (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid

(2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid (PubChem CID 154721057) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid
PubChem CID154721057
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid
SMILESNC[C@@](Cc1ccccc1)(C(=O)O)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C23H23NO3/c24-16-23(22(26)27,15-17-7-3-1-4-8-17)21(18-9-5-2-6-10-18)19-11-13-20(25)14-12-19/h1-14,21,25H,15-16,24H2,(H,26,27)/t21-,23+/m0/s1
InChIKeyYEFICHBPCKXXOR-JTHBVZDNSA-N
XLogP3.80
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
2-(aminomethyl)-3-methyl-2-(2-phenylethyl)butanoic acid
CID 106488584
4-(1-chloro-2-phenylethyl)phenol;sulfane
CID 67803217
2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
CID 106488491
(2S,3S)-2-benzyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylpropanoic acid
CID 154721056
benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
CID 160633420
4-[1,2,2-tris(4-hydroxyphenyl)-3,3-diphenylpropyl]phenol
CID 174977121
2-(aminomethyl)-6-phenyl-2-propan-2-ylhexanoic acid
CID 106488438
2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
(2R)-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-2-phenylpropanamide
CID 97436317
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid (CID 154721057) is (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid is NC[C@@](Cc1ccccc1)(C(=O)O)[C@@H](c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid?
The InChIKey is YEFICHBPCKXXOR-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H23NO3/c24-16-23(22(26)27,15-17-7-3-1-4-8-17)21(18-9-5-2-6-10-18)19-11-13-20(25)14-12-19/h1-14,21,25H,15-16,24H2,(H,26,27)/t21-,23+/m0/s1.
What are the key properties of (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid?
(2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(aminomethyl)-2-benzyl-3-(4-hydroxyphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 154721057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).