2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid

C17H28N2O4 — CID 129342654

IUPAC2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)C[C@H]2CCCCO2)C1
InChIInChI=1S/C17H28N2O4/c20-16(9-15-3-1-2-6-23-15)18-13-7-14(8-13)19(11-17(21)22)10-12-4-5-12/h12-15H,1-11H2,(H,18,20)(H,21,22)/t13?,14?,15-/m1/s1
InChIKeyUSMRMWHDHLWPTI-YMAMQOFZSA-N
MW324.42 g/mol
LogP1.39
Rot. Bonds8

About 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 129342654) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid
PubChem CID129342654
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)C[C@H]2CCCCO2)C1
InChIInChI=1S/C17H28N2O4/c20-16(9-15-3-1-2-6-23-15)18-13-7-14(8-13)19(11-17(21)22)10-12-4-5-12/h12-15H,1-11H2,(H,18,20)(H,21,22)/t13?,14?,15-/m1/s1
InChIKeyUSMRMWHDHLWPTI-YMAMQOFZSA-N
XLogP1.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid (CID 129342654) is 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NC(=O)C[C@H]2CCCCO2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is USMRMWHDHLWPTI-YMAMQOFZSA-N. The full InChI is InChI=1S/C17H28N2O4/c20-16(9-15-3-1-2-6-23-15)18-13-7-14(8-13)19(11-17(21)22)10-12-4-5-12/h12-15H,1-11H2,(H,18,20)(H,21,22)/t13?,14?,15-/m1/s1.
What are the key properties of 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 129342654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).