(2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid

C9H17N2O7P — CID 54516256

IUPAC(2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid
SMILESC[C@@H](OP(=O)(O)OC(=O)[C@@H]1CCCN1)[C@H](N)C(=O)O
InChIInChI=1S/C9H17N2O7P/c1-5(7(10)8(12)13)17-19(15,16)18-9(14)6-3-2-4-11-6/h5-7,11H,2-4,10H2,1H3,(H,12,13)(H,15,16)/t5-,6+,7+/m1/s1
InChIKeyYMPVXEOHKKEYDN-VQVTYTSYSA-N
MW296.22 g/mol
LogP-0.80
Rot. Bonds6

About (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid

(2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid (PubChem CID 54516256) has the molecular formula C9H17N2O7P and a molecular weight of 296.22 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid
PubChem CID54516256
Molecular FormulaC9H17N2O7P
Molecular Weight296.22 g/mol
Exact Mass296.08
IUPAC Name(2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid
SMILESC[C@@H](OP(=O)(O)OC(=O)[C@@H]1CCCN1)[C@H](N)C(=O)O
InChIInChI=1S/C9H17N2O7P/c1-5(7(10)8(12)13)17-19(15,16)18-9(14)6-3-2-4-11-6/h5-7,11H,2-4,10H2,1H3,(H,12,13)(H,15,16)/t5-,6+,7+/m1/s1
InChIKeyYMPVXEOHKKEYDN-VQVTYTSYSA-N
XLogP-0.80
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid (CID 54516256) is (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid is C[C@@H](OP(=O)(O)OC(=O)[C@@H]1CCCN1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid?
The InChIKey is YMPVXEOHKKEYDN-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H17N2O7P/c1-5(7(10)8(12)13)17-19(15,16)18-9(14)6-3-2-4-11-6/h5-7,11H,2-4,10H2,1H3,(H,12,13)(H,15,16)/t5-,6+,7+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid?
(2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid has a molecular weight of 296.22 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[hydroxy-[(2S)-pyrrolidine-2-carbonyl]oxyphosphoryl]oxybutanoic acid is sourced from PubChem (CID 54516256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).