3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid

C14H25N3O5 — CID 166607119

IUPAC3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCCC(=O)O)CC1
InChIInChI=1S/C14H25N3O5/c1-14(2,3)22-13(21)17-8-6-16(7-9-17)10-11(18)15-5-4-12(19)20/h4-10H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyBRYNDUJPJTZJEW-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.13
Rot. Bonds5

About 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid

3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid (PubChem CID 166607119) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
PubChem CID166607119
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCCC(=O)O)CC1
InChIInChI=1S/C14H25N3O5/c1-14(2,3)22-13(21)17-8-6-16(7-9-17)10-11(18)15-5-4-12(19)20/h4-10H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyBRYNDUJPJTZJEW-UHFFFAOYSA-N
XLogP0.13
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170919522
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
3-[2-[2-[2-[bis[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171507766
tert-butyl 4-(3-oxobutylcarbamoyl)piperazine-1-carboxylate
CID 108895304
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
CID 164524196
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl 4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196633

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid (CID 166607119) is 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCN(CC(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is BRYNDUJPJTZJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-14(2,3)22-13(21)17-8-6-16(7-9-17)10-11(18)15-5-4-12(19)20/h4-10H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid?
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 166607119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).