tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate

C24H33N2O3PS — CID 132573915

IUPACtert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33N2O3PS/c1-17(2)22(26-21(27)18(3)25-23(28)29-24(4,5)6)30(31,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,22H,1-6H3,(H,25,28)(H,26,27)/t18-,22+/m0/s1
InChIKeyMCSBXCGVWPOBHA-PGRDOPGGSA-N
MW460.58 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 132573915) has the molecular formula C24H33N2O3PS and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID132573915
Molecular FormulaC24H33N2O3PS
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Nametert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33N2O3PS/c1-17(2)22(26-21(27)18(3)25-23(28)29-24(4,5)6)30(31,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,22H,1-6H3,(H,25,28)(H,26,27)/t18-,22+/m0/s1
InChIKeyMCSBXCGVWPOBHA-PGRDOPGGSA-N
XLogP4.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate (CID 132573915) is tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MCSBXCGVWPOBHA-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H33N2O3PS/c1-17(2)22(26-21(27)18(3)25-23(28)29-24(4,5)6)30(31,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,22H,1-6H3,(H,25,28)(H,26,27)/t18-,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 132573915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).