5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid

C16H29N3O5 — CID 174635336

IUPAC5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)C(N)C(=O)N1CCN(CCCCC(=O)O)CC1
InChIInChI=1S/C16H29N3O5/c1-16(2,3)24-15(23)13(17)14(22)19-10-8-18(9-11-19)7-5-4-6-12(20)21/h13H,4-11,17H2,1-3H3,(H,20,21)
InChIKeyFCKSLCBOUYRMLY-UHFFFAOYSA-N
MW343.42 g/mol
LogP0.05
Rot. Bonds7

About 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid

5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid (PubChem CID 174635336) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid
PubChem CID174635336
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)C(N)C(=O)N1CCN(CCCCC(=O)O)CC1
InChIInChI=1S/C16H29N3O5/c1-16(2,3)24-15(23)13(17)14(22)19-10-8-18(9-11-19)7-5-4-6-12(20)21/h13H,4-11,17H2,1-3H3,(H,20,21)
InChIKeyFCKSLCBOUYRMLY-UHFFFAOYSA-N
XLogP0.05
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid (CID 174635336) is 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid is CC(C)(C)OC(=O)C(N)C(=O)N1CCN(CCCCC(=O)O)CC1.
What is the InChIKey of 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
The InChIKey is FCKSLCBOUYRMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-16(2,3)24-15(23)13(17)14(22)19-10-8-18(9-11-19)7-5-4-6-12(20)21/h13H,4-11,17H2,1-3H3,(H,20,21).
What are the key properties of 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid has a molecular weight of 343.42 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 174635336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).