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

C24H29N3O6 — CID 11351527

IUPAC(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H29N3O6/c1-13-7-17(29)8-14(2)18(13)10-19(25)23(31)27-11-16-6-4-3-5-15(16)9-21(27)22(30)26-20(12-28)24(32)33/h3-8,19-21,28-29H,9-12,25H2,1-2H3,(H,26,30)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyOALILIXRUGWOJN-ACRUOGEOSA-N
MW455.51 g/mol
LogP0.39
Rot. Bonds7

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

(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 11351527) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID11351527
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H29N3O6/c1-13-7-17(29)8-14(2)18(13)10-19(25)23(31)27-11-16-6-4-3-5-15(16)9-21(27)22(30)26-20(12-28)24(32)33/h3-8,19-21,28-29H,9-12,25H2,1-2H3,(H,26,30)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyOALILIXRUGWOJN-ACRUOGEOSA-N
XLogP0.39
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid (CID 11351527) is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is OALILIXRUGWOJN-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-13-7-17(29)8-14(2)18(13)10-19(25)23(31)27-11-16-6-4-3-5-15(16)9-21(27)22(30)26-20(12-28)24(32)33/h3-8,19-21,28-29H,9-12,25H2,1-2H3,(H,26,30)(H,32,33)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 455.51 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 11351527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).