3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid

C12H21N3O6 — CID 115535319

IUPAC3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESCOC(=O)CCN1CCN(C(=O)NC(CO)C(=O)O)CC1
InChIInChI=1S/C12H21N3O6/c1-21-10(17)2-3-14-4-6-15(7-5-14)12(20)13-9(8-16)11(18)19/h9,16H,2-8H2,1H3,(H,13,20)(H,18,19)
InChIKeyBNNITCYDQFOGAT-UHFFFAOYSA-N
MW303.32 g/mol
LogP-1.68
Rot. Bonds6

About 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid

3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 115535319) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID115535319
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESCOC(=O)CCN1CCN(C(=O)NC(CO)C(=O)O)CC1
InChIInChI=1S/C12H21N3O6/c1-21-10(17)2-3-14-4-6-15(7-5-14)12(20)13-9(8-16)11(18)19/h9,16H,2-8H2,1H3,(H,13,20)(H,18,19)
InChIKeyBNNITCYDQFOGAT-UHFFFAOYSA-N
XLogP-1.68
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid (CID 115535319) is 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid is COC(=O)CCN1CCN(C(=O)NC(CO)C(=O)O)CC1.
What is the InChIKey of 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is BNNITCYDQFOGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-21-10(17)2-3-14-4-6-15(7-5-14)12(20)13-9(8-16)11(18)19/h9,16H,2-8H2,1H3,(H,13,20)(H,18,19).
What are the key properties of 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid?
3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of -1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 115535319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).