5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid

C12H18N2O4 — CID 159157405

IUPAC5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NC(CO)CC1=CN=CC1
InChIInChI=1S/C12H18N2O4/c15-8-10(6-9-4-5-13-7-9)14-11(16)2-1-3-12(17)18/h5,7,10,15H,1-4,6,8H2,(H,14,16)(H,17,18)
InChIKeyKKBIJXIWRPHCLT-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.47
Rot. Bonds8

About 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid

5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 159157405) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID159157405
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NC(CO)CC1=CN=CC1
InChIInChI=1S/C12H18N2O4/c15-8-10(6-9-4-5-13-7-9)14-11(16)2-1-3-12(17)18/h5,7,10,15H,1-4,6,8H2,(H,14,16)(H,17,18)
InChIKeyKKBIJXIWRPHCLT-UHFFFAOYSA-N
XLogP0.47
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid (CID 159157405) is 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NC(CO)CC1=CN=CC1.
What is the InChIKey of 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KKBIJXIWRPHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-8-10(6-9-4-5-13-7-9)14-11(16)2-1-3-12(17)18/h5,7,10,15H,1-4,6,8H2,(H,14,16)(H,17,18).
What are the key properties of 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid?
5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 159157405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).