methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate

C14H17N2O3PS2 — CID 11348833

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP1(=S)OCCS1
InChIInChI=1S/C14H17N2O3PS2/c1-18-14(17)13(16-20(21)19-6-7-22-20)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,16,21)/t13-,20?/m0/s1
InChIKeyIRYQIGOIRFSVFB-SZQRVLIRSA-N
MW356.41 g/mol
LogP2.83
Rot. Bonds5

About methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate (PubChem CID 11348833) has the molecular formula C14H17N2O3PS2 and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
PubChem CID11348833
Molecular FormulaC14H17N2O3PS2
Molecular Weight356.41 g/mol
Exact Mass356.04
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP1(=S)OCCS1
InChIInChI=1S/C14H17N2O3PS2/c1-18-14(17)13(16-20(21)19-6-7-22-20)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,16,21)/t13-,20?/m0/s1
InChIKeyIRYQIGOIRFSVFB-SZQRVLIRSA-N
XLogP2.83
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
CID 102009011
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate (CID 11348833) is methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP1(=S)OCCS1.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
The InChIKey is IRYQIGOIRFSVFB-SZQRVLIRSA-N. The full InChI is InChI=1S/C14H17N2O3PS2/c1-18-14(17)13(16-20(21)19-6-7-22-20)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,16,21)/t13-,20?/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate has a molecular weight of 356.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate is sourced from PubChem (CID 11348833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).