6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one

C11H22N2O5PS- — CID 172541514

IUPAC6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
SMILESNCCCCCC(=O)N1C[C@H](O)C[C@H]1COP([O-])(O)=S
InChIInChI=1S/C11H23N2O5PS/c12-5-3-1-2-4-11(15)13-7-10(14)6-9(13)8-18-19(16,17)20/h9-10,14H,1-8,12H2,(H2,16,17,20)/p-1/t9-,10+/m0/s1
InChIKeyXYMRKYRFPFDYOE-VHSXEESVSA-M
MW325.35 g/mol
LogP-0.94
Rot. Bonds8

About 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one

6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one (PubChem CID 172541514) has the molecular formula C11H22N2O5PS- and a molecular weight of 325.35 g/mol. Its IUPAC name is 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
PubChem CID172541514
Molecular FormulaC11H22N2O5PS-
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
SMILESNCCCCCC(=O)N1C[C@H](O)C[C@H]1COP([O-])(O)=S
InChIInChI=1S/C11H23N2O5PS/c12-5-3-1-2-4-11(15)13-7-10(14)6-9(13)8-18-19(16,17)20/h9-10,14H,1-8,12H2,(H2,16,17,20)/p-1/t9-,10+/m0/s1
InChIKeyXYMRKYRFPFDYOE-VHSXEESVSA-M
XLogP-0.94
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
CID 140856424
hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate
CID 176722805
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393267
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393228
[(2S)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393229
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172541578
[(4R)-4-[[(2S,4R)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-1-(6-aminohexanoyl)pyrrolidin-2-yl]methyl pentyl hydrogen phosphate
CID 135302687
6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 67961688
6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 118963310
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one (CID 172541514) is 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one is NCCCCCC(=O)N1C[C@H](O)C[C@H]1COP([O-])(O)=S.
What is the InChIKey of 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one?
The InChIKey is XYMRKYRFPFDYOE-VHSXEESVSA-M. The full InChI is InChI=1S/C11H23N2O5PS/c12-5-3-1-2-4-11(15)13-7-10(14)6-9(13)8-18-19(16,17)20/h9-10,14H,1-8,12H2,(H2,16,17,20)/p-1/t9-,10+/m0/s1.
What are the key properties of 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one?
6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one has a molecular weight of 325.35 g/mol, XLogP of -0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 172541514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).