3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid

C12H21N3O5 — CID 107877477

IUPAC3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)NCC(C)C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-3-20-12(19)15-6-4-14(5-7-15)11(18)13-8-9(2)10(16)17/h9H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyRMVSDGDAYSOVPP-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.19
Rot. Bonds4

About 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid

3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 107877477) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
PubChem CID107877477
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)NCC(C)C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-3-20-12(19)15-6-4-14(5-7-15)11(18)13-8-9(2)10(16)17/h9H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyRMVSDGDAYSOVPP-UHFFFAOYSA-N
XLogP0.19
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110671
3-(azocane-1-carbonylamino)-2-methylpropanoic acid
CID 62669756
3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 62670111
3-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670284
(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 107877476
3-[[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid
CID 62669034
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
3-[(2-ethoxycarbonylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670640

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid (CID 107877477) is 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid is CCOC(=O)N1CCN(C(=O)NCC(C)C(=O)O)CC1.
What is the InChIKey of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is RMVSDGDAYSOVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-3-20-12(19)15-6-4-14(5-7-15)11(18)13-8-9(2)10(16)17/h9H,3-8H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid?
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 287.32 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 107877477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).