3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid

C13H25N3O3 — CID 64897097

IUPAC3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(CNC(=O)C(N)CC(=O)O)CN1CCCCC1
InChIInChI=1S/C13H25N3O3/c1-10(9-16-5-3-2-4-6-16)8-15-13(19)11(14)7-12(17)18/h10-11H,2-9,14H2,1H3,(H,15,19)(H,17,18)
InChIKeyDMUCMBWWCMGZPD-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.03
Rot. Bonds7

About 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid

3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid (PubChem CID 64897097) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid
PubChem CID64897097
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(CNC(=O)C(N)CC(=O)O)CN1CCCCC1
InChIInChI=1S/C13H25N3O3/c1-10(9-16-5-3-2-4-6-16)8-15-13(19)11(14)7-12(17)18/h10-11H,2-9,14H2,1H3,(H,15,19)(H,17,18)
InChIKeyDMUCMBWWCMGZPD-UHFFFAOYSA-N
XLogP0.03
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)pentanamide
CID 54906759
4-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-oxopentanoic acid
CID 64890132
2-amino-3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)butanamide
CID 54906618
(2R)-2-amino-3,3-dimethyl-N-(2-methyl-3-piperidin-1-ylpropyl)butanamide
CID 103929423
2-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)propanamide
CID 62992796
2-amino-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 62060304
3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993
2-amino-2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)propanamide;dihydrochloride
CID 119859839
3-amino-N-(1-piperidin-1-ylpropan-2-yl)butanamide;dihydrochloride
CID 119851496
3-hydroxy-4-(1-piperidin-1-ylpropan-2-ylamino)butanoic acid
CID 103247695
2-amino-N-(2-methyl-3-morpholin-4-ylpropyl)-3-phenylpropanamide;dihydrochloride
CID 119868997

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid (CID 64897097) is 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid is CC(CNC(=O)C(N)CC(=O)O)CN1CCCCC1.
What is the InChIKey of 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is DMUCMBWWCMGZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(9-16-5-3-2-4-6-16)8-15-13(19)11(14)7-12(17)18/h10-11H,2-9,14H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid?
3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64897097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).