(2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C24H35N3O6S — CID 67845012

About (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67845012) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 67845012
• Molecular Formula: C24H35N3O6S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.22
• IUPAC Name: (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](CCSC)C(=O)O
• InChI: InChI=1S/C24H35N3O6S/c1-6-17(26-23(32)33-24(2,3)4)21(29)27-14-16-10-8-7-9-15(16)13-19(27)20(28)25-18(22(30)31)11-12-34-5/h7-10,17-19H,6,11-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)/t17?,18-,19-/m1/s1
• InChIKey: KRISQGASAOUTOC-OMKBGSMGSA-N
• XLogP: 2.57
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 67845012) is (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CCC(NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](CCSC)C(=O)O.

What is the InChIKey of (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is KRISQGASAOUTOC-OMKBGSMGSA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-6-17(26-23(32)33-24(2,3)4)21(29)27-14-16-10-8-7-9-15(16)13-19(27)20(28)25-18(22(30)31)11-12-34-5/h7-10,17-19H,6,11-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)/t17?,18-,19-/m1/s1.

What are the key properties of (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

(2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 493.63 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67845012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).