azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione

C19H30N4O7 — CID 158471624

IUPACazane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
SMILESCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C9H9NO2.C6H14N2O2.C4H4O3.H3N/c1-7(12)10-9-4-2-8(6-11)3-5-9;7-4-2-1-3-5(8)6(9)10;5-3-1-2-4(6)7-3;/h2-6H,1H3,(H,10,12);5H,1-4,7-8H2,(H,9,10);1-2H2;1H3/t;5-;;/m.0../s1
InChIKeyHGKKFDNNOSFGMK-QEJHLSQBSA-N
MW426.47 g/mol
LogP1.00
Rot. Bonds7

About azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione

azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione (PubChem CID 158471624) has the molecular formula C19H30N4O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione.

Molecular Properties

Compound Nameazane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
PubChem CID158471624
Molecular FormulaC19H30N4O7
Molecular Weight426.47 g/mol
Exact Mass426.21
IUPAC Nameazane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
SMILESCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C9H9NO2.C6H14N2O2.C4H4O3.H3N/c1-7(12)10-9-4-2-8(6-11)3-5-9;7-4-2-1-3-5(8)6(9)10;5-3-1-2-4(6)7-3;/h2-6H,1H3,(H,10,12);5H,1-4,7-8H2,(H,9,10);1-2H2;1H3/t;5-;;/m.0../s1
InChIKeyHGKKFDNNOSFGMK-QEJHLSQBSA-N
XLogP1.00
TPSA213.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
CID 161166605
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173288282
azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
CID 159045460
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 159343017
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione?
The IUPAC name of azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione (CID 158471624) is azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione.
What is the SMILES notation for azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione?
The canonical SMILES for azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione is CC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C1CCC(=O)O1.
What is the InChIKey of azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione?
The InChIKey is HGKKFDNNOSFGMK-QEJHLSQBSA-N. The full InChI is InChI=1S/C9H9NO2.C6H14N2O2.C4H4O3.H3N/c1-7(12)10-9-4-2-8(6-11)3-5-9;7-4-2-1-3-5(8)6(9)10;5-3-1-2-4(6)7-3;/h2-6H,1H3,(H,10,12);5H,1-4,7-8H2,(H,9,10);1-2H2;1H3/t;5-;;/m.0../s1.
What are the key properties of azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione?
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione has a molecular weight of 426.47 g/mol, XLogP of 1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione is sourced from PubChem (CID 158471624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).