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

C14H26N2O4 — CID 83028277

IUPAC3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NC1CCOC(C)(C)C1
InChIInChI=1S/C14H26N2O4/c1-10(2)16(7-5-12(17)18)13(19)15-11-6-8-20-14(3,4)9-11/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyJAJQYRARTROVJL-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.84
Rot. Bonds5

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

3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 83028277) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID83028277
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NC1CCOC(C)(C)C1
InChIInChI=1S/C14H26N2O4/c1-10(2)16(7-5-12(17)18)13(19)15-11-6-8-20-14(3,4)9-11/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyJAJQYRARTROVJL-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-Dimethyloxan-4-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 83034488
(3S,4S)-1-[(2,2-dimethyloxan-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007806
2-Methyl-3-[methyl(oxan-4-ylcarbamoyl)amino]propanoic acid
CID 55007376
3-[Oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 55013377
3-[Ethyl(oxan-2-ylmethylcarbamoyl)amino]butanoic acid
CID 55123005
3-[Ethyl(oxan-4-ylcarbamoyl)amino]-2-methylpropanoic acid
CID 55123209
3-[Oxan-4-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 55227233
3-[Methyl(oxan-4-ylcarbamoyl)amino]propanoic acid
CID 61202779
3-[[Methyl(oxan-4-yl)carbamoyl]amino]propanoic acid
CID 61202788
3-[Oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61202946
3-[Tert-butyl(oxan-4-ylcarbamoyl)amino]propanoic acid
CID 61202947
3-[Ethyl(oxan-4-ylcarbamoyl)amino]propanoic acid
CID 61203125

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (CID 83028277) is 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NC1CCOC(C)(C)C1.
What is the InChIKey of 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is JAJQYRARTROVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-10(2)16(7-5-12(17)18)13(19)15-11-6-8-20-14(3,4)9-11/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 83028277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).