2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid

C16H22N2O3 — CID 103869274

About 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid

2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 103869274) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
• PubChem CID: 103869274
• Molecular Formula: C16H22N2O3
• Molecular Weight: 290.36 g/mol
• Exact Mass: 290.16
• IUPAC Name: 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
• SMILES: CC(C)CN(CC(=O)O)C(=O)[C@@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C16H22N2O3/c1-11(2)9-18(10-15(19)20)16(21)14-7-12-5-3-4-6-13(12)8-17-14/h3-6,11,14,17H,7-10H2,1-2H3,(H,19,20)/t14-/m0/s1
• InChIKey: MAJWWPKDIYFDFZ-AWEZNQCLSA-N
• XLogP: 1.27
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.36
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid (CID 103869274) is 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)[C@@H]1Cc2ccccc2CN1.

What is the InChIKey of 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?

The InChIKey is MAJWWPKDIYFDFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)9-18(10-15(19)20)16(21)14-7-12-5-3-4-6-13(12)8-17-14/h3-6,11,14,17H,7-10H2,1-2H3,(H,19,20)/t14-/m0/s1.

What are the key properties of 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?

2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 103869274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).