3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid

C14H27N3O4 — CID 103159285

IUPAC3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCOC(CNC(=O)N1CCN(CC(C)C)CC1)CC(=O)O
InChIInChI=1S/C14H27N3O4/c1-11(2)10-16-4-6-17(7-5-16)14(20)15-9-12(21-3)8-13(18)19/h11-12H,4-10H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyKIGJHOFPWZWJJH-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.46
Rot. Bonds7

About 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid

3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 103159285) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID103159285
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCOC(CNC(=O)N1CCN(CC(C)C)CC1)CC(=O)O
InChIInChI=1S/C14H27N3O4/c1-11(2)10-16-4-6-17(7-5-16)14(20)15-9-12(21-3)8-13(18)19/h11-12H,4-10H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyKIGJHOFPWZWJJH-UHFFFAOYSA-N
XLogP0.46
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103158808
4-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 106836750
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-methoxybutanoic acid
CID 103159355
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
CID 103159491
N-ethyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 115569927
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103159409
3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103159678
3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 103160015
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 103159359
3-methoxy-4-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 103160151
3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 103159795
4-methoxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62777483

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid (CID 103159285) is 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid is COC(CNC(=O)N1CCN(CC(C)C)CC1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is KIGJHOFPWZWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-11(2)10-16-4-6-17(7-5-16)14(20)15-9-12(21-3)8-13(18)19/h11-12H,4-10H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 103159285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).