[naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate

C19H17N2O7P — CID 175165447

IUPAC[naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1cccc2ccccc12
InChIInChI=1S/C19H17N2O7P/c1-13(20)19(22)28-29(25,26-16-11-9-15(10-12-16)21(23)24)27-18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,20H2,1H3/t13-,29?/m0/s1
InChIKeyQXJKIXJFNNULRH-OOBPLEAZSA-N
MW416.33 g/mol
LogP4.20
Rot. Bonds7

About [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate

[naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate (PubChem CID 175165447) has the molecular formula C19H17N2O7P and a molecular weight of 416.33 g/mol. Its IUPAC name is [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate
PubChem CID175165447
Molecular FormulaC19H17N2O7P
Molecular Weight416.33 g/mol
Exact Mass416.08
IUPAC Name[naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1cccc2ccccc12
InChIInChI=1S/C19H17N2O7P/c1-13(20)19(22)28-29(25,26-16-11-9-15(10-12-16)21(23)24)27-18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,20H2,1H3/t13-,29?/m0/s1
InChIKeyQXJKIXJFNNULRH-OOBPLEAZSA-N
XLogP4.20
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[chloro-(4-nitrophenoxy)phosphoryl]oxynaphthalene;ethane
CID 144762749
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate
CID 166439916
N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenoxy)acetamide
CID 19174635
N-methyl-N-[naphthalen-1-yloxy-(4-nitrophenoxy)phosphanyl]methanamine
CID 144592421
propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
CID 123227091
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
(3-methylphenyl) (4-methylphenyl) naphthalen-1-yl phosphate
CID 139980288
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
methyl (4-nitrophenyl) propan-2-yl phosphate
CID 71452799

Frequently Asked Questions

What is the IUPAC name of [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate?
The IUPAC name of [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate (CID 175165447) is [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate.
What is the SMILES notation for [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate?
The canonical SMILES for [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1cccc2ccccc12.
What is the InChIKey of [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate?
The InChIKey is QXJKIXJFNNULRH-OOBPLEAZSA-N. The full InChI is InChI=1S/C19H17N2O7P/c1-13(20)19(22)28-29(25,26-16-11-9-15(10-12-16)21(23)24)27-18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,20H2,1H3/t13-,29?/m0/s1.
What are the key properties of [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate?
[naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate has a molecular weight of 416.33 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [naphthalen-1-yloxy-(4-nitrophenoxy)phosphoryl] (2S)-2-aminopropanoate is sourced from PubChem (CID 175165447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).