methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate

C10H16N3O4PS — CID 165352885

IUPACmethyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate
SMILESCOC(=O)[C@H](C)NP(=S)(OCCC#N)OCCC#N
InChIInChI=1S/C10H16N3O4PS/c1-9(10(14)15-2)13-18(19,16-7-3-5-11)17-8-4-6-12/h9H,3-4,7-8H2,1-2H3,(H,13,19)/t9-/m0/s1
InChIKeyPMDVUKYQTBJDKQ-VIFPVBQESA-N
MW305.30 g/mol
LogP1.22
Rot. Bonds9

About methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate

methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate (PubChem CID 165352885) has the molecular formula C10H16N3O4PS and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate
PubChem CID165352885
Molecular FormulaC10H16N3O4PS
Molecular Weight305.30 g/mol
Exact Mass305.06
IUPAC Namemethyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate
SMILESCOC(=O)[C@H](C)NP(=S)(OCCC#N)OCCC#N
InChIInChI=1S/C10H16N3O4PS/c1-9(10(14)15-2)13-18(19,16-7-3-5-11)17-8-4-6-12/h9H,3-4,7-8H2,1-2H3,(H,13,19)/t9-/m0/s1
InChIKeyPMDVUKYQTBJDKQ-VIFPVBQESA-N
XLogP1.22
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate
CID 23420320
methyl (2R)-2-(dichlorophosphinothioylamino)propanoate
CID 10868283
methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate
CID 130397661
methyl 2-[[chloro(propan-2-yloxy)phosphinothioyl]amino]propanoate
CID 15539826
[(1-methoxy-1-oxopropan-2-yl)amino]phosphonic acid
CID 174391031
methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23420398
dimethyl 2-(4-cyanobutan-2-yl)butanedioate
CID 122220914
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
2-cyanoethyl dimethyl phosphate
CID 20665266
3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 11346724
methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
CID 139906504
2-cyanoethyl acetate;ethane
CID 145130643

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate?
The IUPAC name of methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate (CID 165352885) is methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate is COC(=O)[C@H](C)NP(=S)(OCCC#N)OCCC#N.
What is the InChIKey of methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate?
The InChIKey is PMDVUKYQTBJDKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N3O4PS/c1-9(10(14)15-2)13-18(19,16-7-3-5-11)17-8-4-6-12/h9H,3-4,7-8H2,1-2H3,(H,13,19)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate?
methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate has a molecular weight of 305.30 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate is sourced from PubChem (CID 165352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).