methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate

C18H18ClN2O4P — CID 11994047

IUPACmethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C18H18ClN2O4P/c1-24-18(22)17(11-13-12-20-16-10-6-5-9-15(13)16)21-26(19,23)25-14-7-3-2-4-8-14/h2-10,12,17,20H,11H2,1H3,(H,21,23)/t17-,26?/m1/s1
InChIKeyQYATWIXXPCXYNA-SIHBAMTISA-N
MW392.78 g/mol
LogP4.27
Rot. Bonds7

About methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 11994047) has the molecular formula C18H18ClN2O4P and a molecular weight of 392.78 g/mol. Its IUPAC name is methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID11994047
Molecular FormulaC18H18ClN2O4P
Molecular Weight392.78 g/mol
Exact Mass392.07
IUPAC Namemethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C18H18ClN2O4P/c1-24-18(22)17(11-13-12-20-16-10-6-5-9-15(13)16)21-26(19,23)25-14-7-3-2-4-8-14/h2-10,12,17,20H,11H2,1H3,(H,21,23)/t17-,26?/m1/s1
InChIKeyQYATWIXXPCXYNA-SIHBAMTISA-N
XLogP4.27
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
[amino(phenoxy)phosphoryl] (2S)-3-(1H-indol-3-yl)-2-(methoxyamino)propanoate
CID 90761750
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 (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
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)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate
CID 122215678
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate (CID 11994047) is methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is QYATWIXXPCXYNA-SIHBAMTISA-N. The full InChI is InChI=1S/C18H18ClN2O4P/c1-24-18(22)17(11-13-12-20-16-10-6-5-9-15(13)16)21-26(19,23)25-14-7-3-2-4-8-14/h2-10,12,17,20H,11H2,1H3,(H,21,23)/t17-,26?/m1/s1.
What are the key properties of methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 392.78 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11994047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).