(2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid

C27H24N4O8 — CID 156629343

IUPAC(2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)/N=N/c1ccc(OC=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)O
InChIInChI=1S/C27H24N4O8/c28-10-2-1-3-21(26(35)36)29-27(37)31-30-15-4-9-22(38-14-32)20(11-15)25-18-7-5-16(33)12-23(18)39-24-13-17(34)6-8-19(24)25/h4-9,11-14,21,33H,1-3,10,28H2,(H,29,37)(H,35,36)/b31-30+/t21-/m0/s1
InChIKeyBZHOFZBSWRGSGF-WTRUXQSKSA-N
MW532.51 g/mol
LogP4.18
Rot. Bonds10

About (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid

(2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid (PubChem CID 156629343) has the molecular formula C27H24N4O8 and a molecular weight of 532.51 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid
PubChem CID156629343
Molecular FormulaC27H24N4O8
Molecular Weight532.51 g/mol
Exact Mass532.16
IUPAC Name(2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)/N=N/c1ccc(OC=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)O
InChIInChI=1S/C27H24N4O8/c28-10-2-1-3-21(26(35)36)29-27(37)31-30-15-4-9-22(38-14-32)20(11-15)25-18-7-5-16(33)12-23(18)39-24-13-17(34)6-8-19(24)25/h4-9,11-14,21,33H,1-3,10,28H2,(H,29,37)(H,35,36)/b31-30+/t21-/m0/s1
InChIKeyBZHOFZBSWRGSGF-WTRUXQSKSA-N
XLogP4.18
TPSA193.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid (CID 156629343) is (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)/N=N/c1ccc(OC=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid?
The InChIKey is BZHOFZBSWRGSGF-WTRUXQSKSA-N. The full InChI is InChI=1S/C27H24N4O8/c28-10-2-1-3-21(26(35)36)29-27(37)31-30-15-4-9-22(38-14-32)20(11-15)25-18-7-5-16(33)12-23(18)39-24-13-17(34)6-8-19(24)25/h4-9,11-14,21,33H,1-3,10,28H2,(H,29,37)(H,35,36)/b31-30+/t21-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid has a molecular weight of 532.51 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid is sourced from PubChem (CID 156629343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).