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2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid

C19H28N2O3 — CID 122041512

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCOc1ccc(C)cc1CNC1CC(N(CC(=O)O)CC2CC2)C1
InChIInChI=1S/C19H28N2O3/c1-13-3-6-18(24-2)15(7-13)10-20-16-8-17(9-16)21(12-19(22)23)11-14-4-5-14/h3,6-7,14,16-17,20H,4-5,8-12H2,1-2H3,(H,22,23)
InChIKeyKBMWNXYJWRFPHP-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.42
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122041512) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
PubChem CID122041512
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCOc1ccc(C)cc1CNC1CC(N(CC(=O)O)CC2CC2)C1
InChIInChI=1S/C19H28N2O3/c1-13-3-6-18(24-2)15(7-13)10-20-16-8-17(9-16)21(12-19(22)23)11-14-4-5-14/h3,6-7,14,16-17,20H,4-5,8-12H2,1-2H3,(H,22,23)
InChIKeyKBMWNXYJWRFPHP-UHFFFAOYSA-N
XLogP2.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.42
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-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid (CID 122041512) is 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid is COc1ccc(C)cc1CNC1CC(N(CC(=O)O)CC2CC2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is KBMWNXYJWRFPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13-3-6-18(24-2)15(7-13)10-20-16-8-17(9-16)21(12-19(22)23)11-14-4-5-14/h3,6-7,14,16-17,20H,4-5,8-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 332.44 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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