3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid

C14H27N3O3 — CID 114505374

IUPAC3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC1CN(C)CCC1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H27N3O3/c1-10(2)17(8-6-13(18)19)14(20)15-12-5-7-16(4)9-11(12)3/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyPMJPFZIFWOZNKA-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.22
Rot. Bonds5

About 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 114505374) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID114505374
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC1CN(C)CCC1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H27N3O3/c1-10(2)17(8-6-13(18)19)14(20)15-12-5-7-16(4)9-11(12)3/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyPMJPFZIFWOZNKA-UHFFFAOYSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
4-[(1,3-dimethylpiperidin-4-yl)amino]butanoic acid
CID 114503544
2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114505291
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 79181857
5-[(1,3-dimethylpiperidin-4-yl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 114504596
3-[(1-ethylpiperidin-3-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61478465
4-[(2-methyloxolan-3-yl)carbamoyl-propan-2-ylamino]butanoic acid
CID 82728453
2-[(1,3-dimethylpiperidin-4-yl)sulfamoyl]acetic acid
CID 114503113
3-[piperidin-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61402752
3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 61208618

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (CID 114505374) is 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is CC1CN(C)CCC1NC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is PMJPFZIFWOZNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-10(2)17(8-6-13(18)19)14(20)15-12-5-7-16(4)9-11(12)3/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 114505374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).