(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H26N2O5 — CID 71458116

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIInChI=1S/C22H26N2O5/c1-12-6-16(25)7-13(2)18(12)10-19(23)21(26)24-11-15-8-17(29-3)5-4-14(15)9-20(24)22(27)28/h4-8,19-20,25H,9-11,23H2,1-3H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyGXOHMQXINVOICA-PMACEKPBSA-N
MW398.46 g/mol
LogP1.93
Rot. Bonds5

About (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 71458116) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID71458116
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIInChI=1S/C22H26N2O5/c1-12-6-16(25)7-13(2)18(12)10-19(23)21(26)24-11-15-8-17(29-3)5-4-14(15)9-20(24)22(27)28/h4-8,19-20,25H,9-11,23H2,1-3H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyGXOHMQXINVOICA-PMACEKPBSA-N
XLogP1.93
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 71458116) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GXOHMQXINVOICA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-12-6-16(25)7-13(2)18(12)10-19(23)21(26)24-11-15-8-17(29-3)5-4-14(15)9-20(24)22(27)28/h4-8,19-20,25H,9-11,23H2,1-3H3,(H,27,28)/t19-,20-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 71458116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).