4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid

C13H26N4O4 — CID 62480603

IUPAC4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
SMILESCOCCC(NC(=O)NCCCN1CCNCC1)C(=O)O
InChIInChI=1S/C13H26N4O4/c1-21-10-3-11(12(18)19)16-13(20)15-4-2-7-17-8-5-14-6-9-17/h11,14H,2-10H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyQXEKBDLZMKCKNG-UHFFFAOYSA-N
MW302.38 g/mol
LogP-0.93
Rot. Bonds9

About 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid

4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid (PubChem CID 62480603) has the molecular formula C13H26N4O4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
PubChem CID62480603
Molecular FormulaC13H26N4O4
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
SMILESCOCCC(NC(=O)NCCCN1CCNCC1)C(=O)O
InChIInChI=1S/C13H26N4O4/c1-21-10-3-11(12(18)19)16-13(20)15-4-2-7-17-8-5-14-6-9-17/h11,14H,2-10H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyQXEKBDLZMKCKNG-UHFFFAOYSA-N
XLogP-0.93
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 81086134
4-methoxy-2-(piperazine-1-carbonylamino)butanoic acid
CID 62480436
(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
CID 107146051
(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
CID 114005613
3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 61408498
4-methoxy-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004415
(2R)-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 107566142
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 64700080

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid (CID 62480603) is 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid is COCCC(NC(=O)NCCCN1CCNCC1)C(=O)O.
What is the InChIKey of 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is QXEKBDLZMKCKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4/c1-21-10-3-11(12(18)19)16-13(20)15-4-2-7-17-8-5-14-6-9-17/h11,14H,2-10H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 302.38 g/mol, XLogP of -0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 62480603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).