3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid

C12H24N4O3 — CID 83019759

IUPAC3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C12H24N4O3/c1-10(2)16(5-4-11(17)18)12(19)13-15-8-6-14(3)7-9-15/h10H,4-9H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyRXQVPUHMNWMLKC-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.04
Rot. Bonds5

About 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 83019759) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID83019759
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C12H24N4O3/c1-10(2)16(5-4-11(17)18)12(19)13-15-8-6-14(3)7-9-15/h10H,4-9H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyRXQVPUHMNWMLKC-UHFFFAOYSA-N
XLogP0.04
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid (CID 83019759) is 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NN1CCN(C)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is RXQVPUHMNWMLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3/c1-10(2)16(5-4-11(17)18)12(19)13-15-8-6-14(3)7-9-15/h10H,4-9H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 83019759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).