2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide

C11H25N4O5PS2 — CID 91128480

IUPAC2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide
SMILESCCOP(=O)(CN[C@@H](CSSCC(N)C(N)=O)C(N)=O)OCC
InChIInChI=1S/C11H25N4O5PS2/c1-3-19-21(18,20-4-2)7-15-9(11(14)17)6-23-22-5-8(12)10(13)16/h8-9,15H,3-7,12H2,1-2H3,(H2,13,16)(H2,14,17)/t8?,9-/m0/s1
InChIKeyFSIMWZPWICNGJC-GKAPJAKFSA-N
MW388.45 g/mol
LogP-0.15
Rot. Bonds14

About 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide

2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide (PubChem CID 91128480) has the molecular formula C11H25N4O5PS2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide.

Molecular Properties

Compound Name2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide
PubChem CID91128480
Molecular FormulaC11H25N4O5PS2
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide
SMILESCCOP(=O)(CN[C@@H](CSSCC(N)C(N)=O)C(N)=O)OCC
InChIInChI=1S/C11H25N4O5PS2/c1-3-19-21(18,20-4-2)7-15-9(11(14)17)6-23-22-5-8(12)10(13)16/h8-9,15H,3-7,12H2,1-2H3,(H2,13,16)(H2,14,17)/t8?,9-/m0/s1
InChIKeyFSIMWZPWICNGJC-GKAPJAKFSA-N
XLogP-0.15
TPSA159.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide?
The IUPAC name of 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide (CID 91128480) is 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide.
What is the SMILES notation for 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide?
The canonical SMILES for 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide is CCOP(=O)(CN[C@@H](CSSCC(N)C(N)=O)C(N)=O)OCC.
What is the InChIKey of 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide?
The InChIKey is FSIMWZPWICNGJC-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H25N4O5PS2/c1-3-19-21(18,20-4-2)7-15-9(11(14)17)6-23-22-5-8(12)10(13)16/h8-9,15H,3-7,12H2,1-2H3,(H2,13,16)(H2,14,17)/t8?,9-/m0/s1.
What are the key properties of 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide?
2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide has a molecular weight of 388.45 g/mol, XLogP of -0.15, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide is sourced from PubChem (CID 91128480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).