3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid

C14H29N3O2 — CID 62777105

IUPAC3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCN(CC(C)C)CC1)C(=O)O
InChIInChI=1S/C14H29N3O2/c1-4-5-15-13(14(18)19)11-17-8-6-16(7-9-17)10-12(2)3/h12-13,15H,4-11H2,1-3H3,(H,18,19)
InChIKeyFVYKOSVZLFAMEA-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.71
Rot. Bonds8

About 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid

3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid (PubChem CID 62777105) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid
PubChem CID62777105
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCN(CC(C)C)CC1)C(=O)O
InChIInChI=1S/C14H29N3O2/c1-4-5-15-13(14(18)19)11-17-8-6-16(7-9-17)10-12(2)3/h12-13,15H,4-11H2,1-3H3,(H,18,19)
InChIKeyFVYKOSVZLFAMEA-UHFFFAOYSA-N
XLogP0.71
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
CID 63623597
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid
CID 79945371
methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate
CID 62773852
3,3-dimethyl-1-[4-(2-methylpropyl)piperazin-1-yl]-N-propylbutan-2-amine
CID 62778148
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
2-acetamido-3-(4-propylpiperazin-1-yl)propanoic acid
CID 64581512
2-(propylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 62968259
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054187
N-ethyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 115569927
4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)butanoic acid
CID 55144124
N-propyl-2-(1-pyrrolidin-1-ylpropan-2-ylamino)acetamide
CID 61473889
2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid?
The IUPAC name of 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid (CID 62777105) is 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid?
The canonical SMILES for 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid is CCCNC(CN1CCN(CC(C)C)CC1)C(=O)O.
What is the InChIKey of 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid?
The InChIKey is FVYKOSVZLFAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-4-5-15-13(14(18)19)11-17-8-6-16(7-9-17)10-12(2)3/h12-13,15H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid?
3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid has a molecular weight of 271.40 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid is sourced from PubChem (CID 62777105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).