[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate

C18H20N3O5P — CID 90761750

IUPAC[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate
SMILESCON[C@@H](Cc1c[nH]c2ccccc12)C(=O)OP(N)(=O)Oc1ccccc1
InChIInChI=1S/C18H20N3O5P/c1-24-21-17(11-13-12-20-16-10-6-5-9-15(13)16)18(22)26-27(19,23)25-14-7-3-2-4-8-14/h2-10,12,17,20-21H,11H2,1H3,(H2,19,23)/t17-,27?/m0/s1
InChIKeyDUBWLMAUDWKKJF-OIGLVOGNSA-N
MW389.35 g/mol
LogP2.92
Rot. Bonds8

About [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate

[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate (PubChem CID 90761750) has the molecular formula C18H20N3O5P and a molecular weight of 389.35 g/mol. Its IUPAC name is [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate.

Molecular Properties

Compound Name[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate
PubChem CID90761750
Molecular FormulaC18H20N3O5P
Molecular Weight389.35 g/mol
Exact Mass389.11
IUPAC Name[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate
SMILESCON[C@@H](Cc1c[nH]c2ccccc12)C(=O)OP(N)(=O)Oc1ccccc1
InChIInChI=1S/C18H20N3O5P/c1-24-21-17(11-13-12-20-16-10-6-5-9-15(13)16)18(22)26-27(19,23)25-14-7-3-2-4-8-14/h2-10,12,17,20-21H,11H2,1H3,(H2,19,23)/t17-,27?/m0/s1
InChIKeyDUBWLMAUDWKKJF-OIGLVOGNSA-N
XLogP2.92
TPSA115.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 11994047
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
5-[1-hydroxy-3-(1H-indol-3-yl)-2-(methoxyamino)propylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143838620
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339

Frequently Asked Questions

What is the IUPAC name of [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate?
The IUPAC name of [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate (CID 90761750) is [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate.
What is the SMILES notation for [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate?
The canonical SMILES for [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate is CON[C@@H](Cc1c[nH]c2ccccc12)C(=O)OP(N)(=O)Oc1ccccc1.
What is the InChIKey of [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate?
The InChIKey is DUBWLMAUDWKKJF-OIGLVOGNSA-N. The full InChI is InChI=1S/C18H20N3O5P/c1-24-21-17(11-13-12-20-16-10-6-5-9-15(13)16)18(22)26-27(19,23)25-14-7-3-2-4-8-14/h2-10,12,17,20-21H,11H2,1H3,(H2,19,23)/t17-,27?/m0/s1.
What are the key properties of [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate?
[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate has a molecular weight of 389.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate is sourced from PubChem (CID 90761750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).