(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid

C9H16N2O6 — CID 106670572

IUPAC(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CC(O)C(O)C1)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-4(12)7(8(15)16)10-9(17)11-2-5(13)6(14)3-11/h4-7,12-14H,2-3H2,1H3,(H,10,17)(H,15,16)/t4-,5?,6?,7+/m1/s1
InChIKeyREKWBFQYJHQZBH-BLOUUBGSSA-N
MW248.23 g/mol
LogP-2.43
Rot. Bonds3

About (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 106670572) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID106670572
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CC(O)C(O)C1)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-4(12)7(8(15)16)10-9(17)11-2-5(13)6(14)3-11/h4-7,12-14H,2-3H2,1H3,(H,10,17)(H,15,16)/t4-,5?,6?,7+/m1/s1
InChIKeyREKWBFQYJHQZBH-BLOUUBGSSA-N
XLogP-2.43
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
CID 104966476
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 106670735
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
(2S,3R)-3-hydroxy-2-[[3-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 103197172
(2S,3R)-3-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 104966563
(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 104966362
(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966637
3-hydroxy-2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]butanoic acid
CID 115535272
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79180632
3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408514

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid (CID 106670572) is (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)N1CC(O)C(O)C1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is REKWBFQYJHQZBH-BLOUUBGSSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-4(12)7(8(15)16)10-9(17)11-2-5(13)6(14)3-11/h4-7,12-14H,2-3H2,1H3,(H,10,17)(H,15,16)/t4-,5?,6?,7+/m1/s1.
What are the key properties of (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 248.23 g/mol, XLogP of -2.43, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 106670572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).