[(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid

C18H20N3O5P — CID 91293240

IUPAC[(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid
SMILESCON(c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)OP(N)(=O)O
InChIInChI=1S/C18H20N3O5P/c1-25-21(14-7-3-2-4-8-14)17(18(22)26-27(19,23)24)11-13-12-20-16-10-6-5-9-15(13)16/h2-10,12,17,20H,11H2,1H3,(H3,19,23,24)/t17-/m1/s1
InChIKeyVBDYSPADTSRYOW-QGZVFWFLSA-N
MW389.35 g/mol
LogP2.75
Rot. Bonds7

About [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid

[(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid (PubChem CID 91293240) has the molecular formula C18H20N3O5P and a molecular weight of 389.35 g/mol. Its IUPAC name is [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid.

Molecular Properties

Compound Name[(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid
PubChem CID91293240
Molecular FormulaC18H20N3O5P
Molecular Weight389.35 g/mol
Exact Mass389.11
IUPAC Name[(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid
SMILESCON(c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)OP(N)(=O)O
InChIInChI=1S/C18H20N3O5P/c1-25-21(14-7-3-2-4-8-14)17(18(22)26-27(19,23)24)11-13-12-20-16-10-6-5-9-15(13)16/h2-10,12,17,20H,11H2,1H3,(H3,19,23,24)/t17-/m1/s1
InChIKeyVBDYSPADTSRYOW-QGZVFWFLSA-N
XLogP2.75
TPSA117.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
CID 102183904
methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate
CID 67938029
[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate
CID 90761750
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-2-hydroxy-3-(1H-indol-3-yl)-N-methoxy-N-methylpropanamide
CID 16719604

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid?
The IUPAC name of [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid (CID 91293240) is [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid.
What is the SMILES notation for [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid?
The canonical SMILES for [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid is CON(c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)OP(N)(=O)O.
What is the InChIKey of [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid?
The InChIKey is VBDYSPADTSRYOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N3O5P/c1-25-21(14-7-3-2-4-8-14)17(18(22)26-27(19,23)24)11-13-12-20-16-10-6-5-9-15(13)16/h2-10,12,17,20H,11H2,1H3,(H3,19,23,24)/t17-/m1/s1.
What are the key properties of [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid?
[(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid has a molecular weight of 389.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(1H-indol-3-yl)-2-(N-methoxyanilino)propanoyl]oxyphosphonamidic acid is sourced from PubChem (CID 91293240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).