7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid

C23H33N3O5 — CID 88676131

IUPAC7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NNC[C@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2O[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C23H33N3O5/c24-17(12-14-8-4-3-5-9-14)23(29)26-25-13-16-15(10-6-1-2-7-11-18(27)28)19-21-22(31-21)20(16)30-19/h3-5,8-9,15-17,19-22,25H,1-2,6-7,10-13,24H2,(H,26,29)(H,27,28)/t15-,16+,17+,19+,20-,21-,22+/m1/s1
InChIKeyISKFYUZIHCFLLD-CISZBEMNSA-N
MW431.53 g/mol
LogP1.38
Rot. Bonds13

About 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid

7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid (PubChem CID 88676131) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid
PubChem CID88676131
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NNC[C@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2O[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C23H33N3O5/c24-17(12-14-8-4-3-5-9-14)23(29)26-25-13-16-15(10-6-1-2-7-11-18(27)28)19-21-22(31-21)20(16)30-19/h3-5,8-9,15-17,19-22,25H,1-2,6-7,10-13,24H2,(H,26,29)(H,27,28)/t15-,16+,17+,19+,20-,21-,22+/m1/s1
InChIKeyISKFYUZIHCFLLD-CISZBEMNSA-N
XLogP1.38
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid with MolForge

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Related Compounds

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(6S)-6-amino-5-oxo-7-phenylheptanoic acid;hydrochloride
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(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
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(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
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(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2S)-2-amino-N',3-diphenylpropanehydrazide
CID 11379833
2-amino-1-phenyldecan-3-one;hydrochloride
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(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(4-benzylsulfanylbutyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88678543
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid
CID 89052494
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid (CID 88676131) is 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid is N[C@@H](Cc1ccccc1)C(=O)NNC[C@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2O[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid?
The InChIKey is ISKFYUZIHCFLLD-CISZBEMNSA-N. The full InChI is InChI=1S/C23H33N3O5/c24-17(12-14-8-4-3-5-9-14)23(29)26-25-13-16-15(10-6-1-2-7-11-18(27)28)19-21-22(31-21)20(16)30-19/h3-5,8-9,15-17,19-22,25H,1-2,6-7,10-13,24H2,(H,26,29)(H,27,28)/t15-,16+,17+,19+,20-,21-,22+/m1/s1.
What are the key properties of 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid?
7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid has a molecular weight of 431.53 g/mol, XLogP of 1.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid is sourced from PubChem (CID 88676131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).