(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol

C16H19NO3 — CID 130242612

IUPAC(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)O
InChIInChI=1S/C16H19NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15-16,18-19H,10-11,17H2/t15-/m0/s1
InChIKeyOARUEUBBOPZJLC-HNNXBMFYSA-N
MW273.33 g/mol
LogP1.45
Rot. Bonds6

About (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol

(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol (PubChem CID 130242612) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
PubChem CID130242612
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)O
InChIInChI=1S/C16H19NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15-16,18-19H,10-11,17H2/t15-/m0/s1
InChIKeyOARUEUBBOPZJLC-HNNXBMFYSA-N
XLogP1.45
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22874222
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
1-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-ol
CID 18927881
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol
CID 130242528
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
(2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine
CID 59131746
3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
CID 123215162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol?
The IUPAC name of (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol (CID 130242612) is (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol.
What is the SMILES notation for (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol?
The canonical SMILES for (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol is N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)O.
What is the InChIKey of (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol?
The InChIKey is OARUEUBBOPZJLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15-16,18-19H,10-11,17H2/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol?
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol has a molecular weight of 273.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol is sourced from PubChem (CID 130242612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).