2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane

C28H30NO6P — CID 175198173

IUPAC2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane
SMILESNC(CO)C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccc(OPOc2ccccc2)cc1
InChIInChI=1S/C12H11O2P.C9H13NO2.C7H6O2/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12;10-8(6-11)9(12)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-10,15H;1-5,8-9,11-12H,6,10H2;1-5H,(H,8,9)
InChIKeyHGLXIXOZOBZXMR-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.08
Rot. Bonds8

About 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane

2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane (PubChem CID 175198173) has the molecular formula C28H30NO6P and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane.

Molecular Properties

Compound Name2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane
PubChem CID175198173
Molecular FormulaC28H30NO6P
Molecular Weight507.52 g/mol
Exact Mass507.18
IUPAC Name2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane
SMILESNC(CO)C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccc(OPOc2ccccc2)cc1
InChIInChI=1S/C12H11O2P.C9H13NO2.C7H6O2/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12;10-8(6-11)9(12)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-10,15H;1-5,8-9,11-12H,6,10H2;1-5H,(H,8,9)
InChIKeyHGLXIXOZOBZXMR-UHFFFAOYSA-N
XLogP5.08
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane
CID 175207200
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol
CID 70268415
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
benzoic acid;diphenylmethanamine
CID 3075109
2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
1-[4-(2-amino-1,3-dihydroxypropyl)phenyl]ethanone
CID 23570467
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126
diphenoxyphosphane chloride
CID 19706010
4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
CID 70185624
2,3-dihydroxy-1-phenylpropan-1-one;terephthalic acid
CID 160588894

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane?
The IUPAC name of 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane (CID 175198173) is 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane.
What is the SMILES notation for 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane?
The canonical SMILES for 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane is NC(CO)C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccc(OPOc2ccccc2)cc1.
What is the InChIKey of 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane?
The InChIKey is HGLXIXOZOBZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2P.C9H13NO2.C7H6O2/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12;10-8(6-11)9(12)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-10,15H;1-5,8-9,11-12H,6,10H2;1-5H,(H,8,9).
What are the key properties of 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane?
2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane has a molecular weight of 507.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane is sourced from PubChem (CID 175198173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).