4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid

C16H29N3O6 — CID 89473856

IUPAC4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESC[C@H]1CN(CCOC(=O)CCC(=O)O)CCN1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-12-11-18(9-10-24-14(22)6-5-13(20)21)7-8-19(12)17-15(23)25-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,23)(H,20,21)/t12-/m0/s1
InChIKeyRSQDMJFYRMZWKS-LBPRGKRZSA-N
MW359.42 g/mol
LogP0.84
Rot. Bonds7

About 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid

4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 89473856) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid
PubChem CID89473856
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESC[C@H]1CN(CCOC(=O)CCC(=O)O)CCN1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-12-11-18(9-10-24-14(22)6-5-13(20)21)7-8-19(12)17-15(23)25-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,23)(H,20,21)/t12-/m0/s1
InChIKeyRSQDMJFYRMZWKS-LBPRGKRZSA-N
XLogP0.84
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid (CID 89473856) is 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid is C[C@H]1CN(CCOC(=O)CCC(=O)O)CCN1NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The InChIKey is RSQDMJFYRMZWKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-12-11-18(9-10-24-14(22)6-5-13(20)21)7-8-19(12)17-15(23)25-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,23)(H,20,21)/t12-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 359.42 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89473856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).