2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid

C24H30N2O7S — CID 20793839

IUPAC2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C24H30N2O7S/c1-15(2)11-19(24(28)29)25-23(27)20-12-16-7-5-6-8-17(16)14-26(20)34(30,31)18-9-10-21(32-3)22(13-18)33-4/h5-10,13,15,19-20H,11-12,14H2,1-4H3,(H,25,27)(H,28,29)/t19?,20-/m0/s1
InChIKeyDIKHEYGUGRFKFS-ANYOKISRSA-N
MW490.58 g/mol
LogP2.43
Rot. Bonds9

About 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid

2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 20793839) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID20793839
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C24H30N2O7S/c1-15(2)11-19(24(28)29)25-23(27)20-12-16-7-5-6-8-17(16)14-26(20)34(30,31)18-9-10-21(32-3)22(13-18)33-4/h5-10,13,15,19-20H,11-12,14H2,1-4H3,(H,25,27)(H,28,29)/t19?,20-/m0/s1
InChIKeyDIKHEYGUGRFKFS-ANYOKISRSA-N
XLogP2.43
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid (CID 20793839) is 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid is COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is DIKHEYGUGRFKFS-ANYOKISRSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-15(2)11-19(24(28)29)25-23(27)20-12-16-7-5-6-8-17(16)14-26(20)34(30,31)18-9-10-21(32-3)22(13-18)33-4/h5-10,13,15,19-20H,11-12,14H2,1-4H3,(H,25,27)(H,28,29)/t19?,20-/m0/s1.
What are the key properties of 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid?
2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 490.58 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 20793839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).