benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate

C23H22N2O5 — CID 59838533

IUPACbenzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate
SMILESN[C@@H](Cc1ccc(Oc2ccc(C(=O)NO)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H22N2O5/c24-21(23(27)29-15-17-4-2-1-3-5-17)14-16-6-10-19(11-7-16)30-20-12-8-18(9-13-20)22(26)25-28/h1-13,21,28H,14-15,24H2,(H,25,26)/t21-/m0/s1
InChIKeyPDLYXPKCHQXNQH-NRFANRHFSA-N
MW406.44 g/mol
LogP3.21
Rot. Bonds8

About benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate

benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate (PubChem CID 59838533) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate
PubChem CID59838533
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namebenzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate
SMILESN[C@@H](Cc1ccc(Oc2ccc(C(=O)NO)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H22N2O5/c24-21(23(27)29-15-17-4-2-1-3-5-17)14-16-6-10-19(11-7-16)30-20-12-8-18(9-13-20)22(26)25-28/h1-13,21,28H,14-15,24H2,(H,25,26)/t21-/m0/s1
InChIKeyPDLYXPKCHQXNQH-NRFANRHFSA-N
XLogP3.21
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate (CID 59838533) is benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate is N[C@@H](Cc1ccc(Oc2ccc(C(=O)NO)cc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate?
The InChIKey is PDLYXPKCHQXNQH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O5/c24-21(23(27)29-15-17-4-2-1-3-5-17)14-16-6-10-19(11-7-16)30-20-12-8-18(9-13-20)22(26)25-28/h1-13,21,28H,14-15,24H2,(H,25,26)/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate?
benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate has a molecular weight of 406.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 59838533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).