2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid

C16H32N4O3 — CID 122014720

About 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122014720) has the molecular formula C16H32N4O3 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122014720
• Molecular Formula: C16H32N4O3
• Molecular Weight: 328.46 g/mol
• Exact Mass: 328.25
• IUPAC Name: 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N[C@@H](C)CN(C)C(C)C)C1
• InChI: InChI=1S/C16H32N4O3/c1-6-20(10-15(21)22)14-7-13(8-14)18-16(23)17-12(4)9-19(5)11(2)3/h11-14H,6-10H2,1-5H3,(H,21,22)(H2,17,18,23)/t12-,13?,14?/m0/s1
• InChIKey: PXVGIBBKSIGWQS-HSBZDZAISA-N
• XLogP: 0.95
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.46
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122014720) is 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N[C@@H](C)CN(C)C(C)C)C1.

What is the InChIKey of 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

The InChIKey is PXVGIBBKSIGWQS-HSBZDZAISA-N. The full InChI is InChI=1S/C16H32N4O3/c1-6-20(10-15(21)22)14-7-13(8-14)18-16(23)17-12(4)9-19(5)11(2)3/h11-14H,6-10H2,1-5H3,(H,21,22)(H2,17,18,23)/t12-,13?,14?/m0/s1.

What are the key properties of 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 328.46 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122014720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).