azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde

C22H29N3O6 — CID 161166605

IUPACazane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
SMILESN.NCCC[C@H](N)C(=O)O.O=C1CCC(=O)O1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C5H12N2O2.C4H4O3.H3N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;6-3-1-2-4(7)5(8)9;5-3-1-2-4(6)7-3;/h1-10H;4H,1-3,6-7H2,(H,8,9);1-2H2;1H3/t;4-;;/m.0../s1
InChIKeyUQPWGIXFGBUGTO-HWBXBCIZSA-N
MW431.49 g/mol
LogP2.32
Rot. Bonds6

About azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde

azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde (PubChem CID 161166605) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde.

Molecular Properties

Compound Nameazane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
PubChem CID161166605
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nameazane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
SMILESN.NCCC[C@H](N)C(=O)O.O=C1CCC(=O)O1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C5H12N2O2.C4H4O3.H3N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;6-3-1-2-4(7)5(8)9;5-3-1-2-4(6)7-3;/h1-10H;4H,1-3,6-7H2,(H,8,9);1-2H2;1H3/t;4-;;/m.0../s1
InChIKeyUQPWGIXFGBUGTO-HWBXBCIZSA-N
XLogP2.32
TPSA184.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
CID 158471624
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173288282
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
zinc 2,5-diaminopentanoic acid
CID 56838280
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde?
The IUPAC name of azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde (CID 161166605) is azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde.
What is the SMILES notation for azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde?
The canonical SMILES for azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde is N.NCCC[C@H](N)C(=O)O.O=C1CCC(=O)O1.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde?
The InChIKey is UQPWGIXFGBUGTO-HWBXBCIZSA-N. The full InChI is InChI=1S/C13H10O.C5H12N2O2.C4H4O3.H3N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;6-3-1-2-4(7)5(8)9;5-3-1-2-4(6)7-3;/h1-10H;4H,1-3,6-7H2,(H,8,9);1-2H2;1H3/t;4-;;/m.0../s1.
What are the key properties of azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde?
azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde has a molecular weight of 431.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde is sourced from PubChem (CID 161166605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).