methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid

C16H19N2O4PS — CID 70829352

IUPACmethyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid
SMILESCP(=O)(O)CSc1cc(CNC(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C16H19N2O4PS/c1-23(20,21)12-24-15-9-14(7-8-17-15)10-18-16(19)22-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyYXLUHJCPKCNKHC-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.46
Rot. Bonds7

About methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid

methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid (PubChem CID 70829352) has the molecular formula C16H19N2O4PS and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid.

Molecular Properties

Compound Namemethyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid
PubChem CID70829352
Molecular FormulaC16H19N2O4PS
Molecular Weight366.38 g/mol
Exact Mass366.08
IUPAC Namemethyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid
SMILESCP(=O)(O)CSc1cc(CNC(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C16H19N2O4PS/c1-23(20,21)12-24-15-9-14(7-8-17-15)10-18-16(19)22-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyYXLUHJCPKCNKHC-UHFFFAOYSA-N
XLogP3.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.46
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

benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-(2-methylsulfanyl-4-pyridinyl)carbamate
CID 166160888
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[(3-formamidophenyl)methyl]carbamate
CID 86609841
benzyl N-[[methyl(pyridin-2-ylmethyl)phosphoryl]methyl]carbamate
CID 59188796
benzyl N-[2-oxo-2-[(2-pyridin-4-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 121165477
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
benzyl N-[2-oxo-2-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 154775336
benzyl N-[[4-(pyridin-2-ylcarbamoyl)phenyl]methyl]carbamate
CID 66870491

Frequently Asked Questions

What is the IUPAC name of methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid?
The IUPAC name of methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid (CID 70829352) is methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid.
What is the SMILES notation for methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid?
The canonical SMILES for methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid is CP(=O)(O)CSc1cc(CNC(=O)OCc2ccccc2)ccn1.
What is the InChIKey of methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid?
The InChIKey is YXLUHJCPKCNKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O4PS/c1-23(20,21)12-24-15-9-14(7-8-17-15)10-18-16(19)22-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid?
methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid has a molecular weight of 366.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-(phenylmethoxycarbonylaminomethyl)-2-pyridinyl]sulfanylmethyl]phosphinic acid is sourced from PubChem (CID 70829352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).