(2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol

C18H38NO5P — CID 178182811

IUPAC(2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol
SMILESCCCCCCCCCCCCCC[C@H]1OP(=O)(O)O[C@H]1[C@@H](N)CO
InChIInChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(16(19)15-20)24-25(21,22)23-17/h16-18,20H,2-15,19H2,1H3,(H,21,22)/t16-,17+,18-/m0/s1
InChIKeyQTDQHGZCFQMLBZ-KSZLIROESA-N
MW379.48 g/mol
LogP4.28
Rot. Bonds15

About (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol

(2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol (PubChem CID 178182811) has the molecular formula C18H38NO5P and a molecular weight of 379.48 g/mol. Its IUPAC name is (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol
PubChem CID178182811
Molecular FormulaC18H38NO5P
Molecular Weight379.48 g/mol
Exact Mass379.25
IUPAC Name(2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol
SMILESCCCCCCCCCCCCCC[C@H]1OP(=O)(O)O[C@H]1[C@@H](N)CO
InChIInChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(16(19)15-20)24-25(21,22)23-17/h16-18,20H,2-15,19H2,1H3,(H,21,22)/t16-,17+,18-/m0/s1
InChIKeyQTDQHGZCFQMLBZ-KSZLIROESA-N
XLogP4.28
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide
CID 46831450
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CID 87201322
(2S)-2-aminoundecan-1-ol
CID 98129192
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-octyl-3-propan-2-yloxirane
CID 123177081
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol (CID 178182811) is (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol is CCCCCCCCCCCCCC[C@H]1OP(=O)(O)O[C@H]1[C@@H](N)CO.
What is the InChIKey of (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol?
The InChIKey is QTDQHGZCFQMLBZ-KSZLIROESA-N. The full InChI is InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(16(19)15-20)24-25(21,22)23-17/h16-18,20H,2-15,19H2,1H3,(H,21,22)/t16-,17+,18-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol?
(2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol has a molecular weight of 379.48 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol is sourced from PubChem (CID 178182811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).