4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid

C12H20N2O6 — CID 166590760

IUPAC4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C12H20N2O6/c15-7-8-5-9(16)6-14(8)11(18)3-4-13-10(17)1-2-12(19)20/h8-9,15-16H,1-7H2,(H,13,17)(H,19,20)/t8-,9+/m0/s1
InChIKeyRRAKVTYUOAVNHI-DTWKUNHWSA-N
MW288.30 g/mol
LogP-1.69
Rot. Bonds7

About 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid

4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 166590760) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID166590760
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C12H20N2O6/c15-7-8-5-9(16)6-14(8)11(18)3-4-13-10(17)1-2-12(19)20/h8-9,15-16H,1-7H2,(H,13,17)(H,19,20)/t8-,9+/m0/s1
InChIKeyRRAKVTYUOAVNHI-DTWKUNHWSA-N
XLogP-1.69
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 166590760) is 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCC(=O)N1C[C@H](O)C[C@H]1CO.
What is the InChIKey of 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is RRAKVTYUOAVNHI-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20N2O6/c15-7-8-5-9(16)6-14(8)11(18)3-4-13-10(17)1-2-12(19)20/h8-9,15-16H,1-7H2,(H,13,17)(H,19,20)/t8-,9+/m0/s1.
What are the key properties of 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 288.30 g/mol, XLogP of -1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166590760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).