3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid

C12H22N2O4 — CID 61202946

IUPAC3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NC1CCOCC1
InChIInChI=1S/C12H22N2O4/c1-9(2)14(6-3-11(15)16)12(17)13-10-4-7-18-8-5-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUOHHHVNCDKARMA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.06
Rot. Bonds5

About 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid

3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid (PubChem CID 61202946) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
PubChem CID61202946
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NC1CCOCC1
InChIInChI=1S/C12H22N2O4/c1-9(2)14(6-3-11(15)16)12(17)13-10-4-7-18-8-5-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUOHHHVNCDKARMA-UHFFFAOYSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
3-[piperidin-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61402752
3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 83028277
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
1-(cyclopropylmethyl)-3-(oxolan-3-yl)-1-propan-2-ylurea
CID 116654988
4-[methyl-[2-(oxan-4-ylamino)-2-oxoethyl]amino]butanoic acid
CID 63097843
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
3-[3-(oxan-4-yloxy)propanoyl-propan-2-ylamino]propanoic acid
CID 120520092
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-[oxan-4-ylcarbamoyl(propyl)amino]acetic acid
CID 55032022
5-(oxan-4-ylcarbamoylamino)hexanoic acid
CID 82844829

Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid (CID 61202946) is 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NC1CCOCC1.
What is the InChIKey of 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is UOHHHVNCDKARMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)14(6-3-11(15)16)12(17)13-10-4-7-18-8-5-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid?
3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 61202946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).