(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C16H21N2O6P — CID 166693820

IUPAC(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(OC[C@H]1C(=O)C2CCN1C2)Oc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N2O6P/c1-11(16(20)21)17-25(22,24-13-5-3-2-4-6-13)23-10-14-15(19)12-7-8-18(14)9-12/h2-6,11-12,14H,7-10H2,1H3,(H,17,22)(H,20,21)/t11-,12?,14-,25?/m0/s1
InChIKeyVNSLBCHBKKHPBW-BYAUVICFSA-N
MW368.33 g/mol
LogP1.53
Rot. Bonds8

About (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 166693820) has the molecular formula C16H21N2O6P and a molecular weight of 368.33 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
PubChem CID166693820
Molecular FormulaC16H21N2O6P
Molecular Weight368.33 g/mol
Exact Mass368.11
IUPAC Name(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(OC[C@H]1C(=O)C2CCN1C2)Oc1ccccc1)C(=O)O
InChIInChI=1S/C16H21N2O6P/c1-11(16(20)21)17-25(22,24-13-5-3-2-4-6-13)23-10-14-15(19)12-7-8-18(14)9-12/h2-6,11-12,14H,7-10H2,1H3,(H,17,22)(H,20,21)/t11-,12?,14-,25?/m0/s1
InChIKeyVNSLBCHBKKHPBW-BYAUVICFSA-N
XLogP1.53
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165145432
2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 175799255
propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156824491
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
(2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 126618152
2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 174229350
2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 174189345
(2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 134208580
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 166693820) is (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(OC[C@H]1C(=O)C2CCN1C2)Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is VNSLBCHBKKHPBW-BYAUVICFSA-N. The full InChI is InChI=1S/C16H21N2O6P/c1-11(16(20)21)17-25(22,24-13-5-3-2-4-6-13)23-10-14-15(19)12-7-8-18(14)9-12/h2-6,11-12,14H,7-10H2,1H3,(H,17,22)(H,20,21)/t11-,12?,14-,25?/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 368.33 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 166693820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).