tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate

C9H17N2O6PS-2 — CID 23420364

IUPACtert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate
SMILESCC(OP([O-])([O-])=S)C(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C9H19N2O6PS/c1-5(17-18(14,15)19)6(7(10)12)11-8(13)16-9(2,3)4/h5-6H,1-4H3,(H2,10,12)(H,11,13)(H2,14,15,19)/p-2
InChIKeyQYZLQHVFCBCGAG-UHFFFAOYSA-L
MW312.28 g/mol
LogP-1.28
Rot. Bonds5

About tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate

tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate (PubChem CID 23420364) has the molecular formula C9H17N2O6PS-2 and a molecular weight of 312.28 g/mol. Its IUPAC name is tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate
PubChem CID23420364
Molecular FormulaC9H17N2O6PS-2
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Nametert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate
SMILESCC(OP([O-])([O-])=S)C(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C9H19N2O6PS/c1-5(17-18(14,15)19)6(7(10)12)11-8(13)16-9(2,3)4/h5-6H,1-4H3,(H2,10,12)(H,11,13)(H2,14,15,19)/p-2
InChIKeyQYZLQHVFCBCGAG-UHFFFAOYSA-L
XLogP-1.28
TPSA136.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(1-amino-3,3-dicyclopropyl-1-oxopropan-2-yl)carbamate
CID 166470828
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate (CID 23420364) is tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate is CC(OP([O-])([O-])=S)C(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate?
The InChIKey is QYZLQHVFCBCGAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H19N2O6PS/c1-5(17-18(14,15)19)6(7(10)12)11-8(13)16-9(2,3)4/h5-6H,1-4H3,(H2,10,12)(H,11,13)(H2,14,15,19)/p-2.
What are the key properties of tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate?
tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate has a molecular weight of 312.28 g/mol, XLogP of -1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate is sourced from PubChem (CID 23420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).