3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid

C16H24N2O5 — CID 133131321

IUPAC3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid
SMILESCC(C)[C@@H]1CN(CCC(=O)O)C[C@H]1NC(=O)c1ccc(CO)o1
InChIInChI=1S/C16H24N2O5/c1-10(2)12-7-18(6-5-15(20)21)8-13(12)17-16(22)14-4-3-11(9-19)23-14/h3-4,10,12-13,19H,5-9H2,1-2H3,(H,17,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyQRLBHHDOGZHFCC-QWHCGFSZSA-N
MW324.38 g/mol
LogP0.93
Rot. Bonds7

About 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid

3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid (PubChem CID 133131321) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid
PubChem CID133131321
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid
SMILESCC(C)[C@@H]1CN(CCC(=O)O)C[C@H]1NC(=O)c1ccc(CO)o1
InChIInChI=1S/C16H24N2O5/c1-10(2)12-7-18(6-5-15(20)21)8-13(12)17-16(22)14-4-3-11(9-19)23-14/h3-4,10,12-13,19H,5-9H2,1-2H3,(H,17,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyQRLBHHDOGZHFCC-QWHCGFSZSA-N
XLogP0.93
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid (CID 133131321) is 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid is CC(C)[C@@H]1CN(CCC(=O)O)C[C@H]1NC(=O)c1ccc(CO)o1.
What is the InChIKey of 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
The InChIKey is QRLBHHDOGZHFCC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-10(2)12-7-18(6-5-15(20)21)8-13(12)17-16(22)14-4-3-11(9-19)23-14/h3-4,10,12-13,19H,5-9H2,1-2H3,(H,17,22)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 133131321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).