2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid

C16H30N2O3 — CID 116683854

IUPAC2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
SMILESCC(C)CCCC(C)NC(=O)CN1CC(C(C)C(=O)O)C1
InChIInChI=1S/C16H30N2O3/c1-11(2)6-5-7-12(3)17-15(19)10-18-8-14(9-18)13(4)16(20)21/h11-14H,5-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyUXRRAHITBZIGOQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.97
Rot. Bonds9

About 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid

2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid (PubChem CID 116683854) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
PubChem CID116683854
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
SMILESCC(C)CCCC(C)NC(=O)CN1CC(C(C)C(=O)O)C1
InChIInChI=1S/C16H30N2O3/c1-11(2)6-5-7-12(3)17-15(19)10-18-8-14(9-18)13(4)16(20)21/h11-14H,5-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyUXRRAHITBZIGOQ-UHFFFAOYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid (CID 116683854) is 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid is CC(C)CCCC(C)NC(=O)CN1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
The InChIKey is UXRRAHITBZIGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11(2)6-5-7-12(3)17-15(19)10-18-8-14(9-18)13(4)16(20)21/h11-14H,5-10H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid has a molecular weight of 298.43 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).