2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid

C10H18N2O5 — CID 18917730

IUPAC2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N1CC(O)C(O)C1)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)8(9(15)16)11-10(17)12-3-6(13)7(14)4-12/h5-8,13-14H,3-4H2,1-2H3,(H,11,17)(H,15,16)
InChIKeyKJUMJSCCQSBHRH-UHFFFAOYSA-N
MW246.26 g/mol
LogP-1.16
Rot. Bonds3

About 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid

2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 18917730) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID18917730
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N1CC(O)C(O)C1)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)8(9(15)16)11-10(17)12-3-6(13)7(14)4-12/h5-8,13-14H,3-4H2,1-2H3,(H,11,17)(H,15,16)
InChIKeyKJUMJSCCQSBHRH-UHFFFAOYSA-N
XLogP-1.16
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 18917730) is 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)N1CC(O)C(O)C1)C(=O)O.
What is the InChIKey of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is KJUMJSCCQSBHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(2)8(9(15)16)11-10(17)12-3-6(13)7(14)4-12/h5-8,13-14H,3-4H2,1-2H3,(H,11,17)(H,15,16).
What are the key properties of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 246.26 g/mol, XLogP of -1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 18917730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).