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

C26H33N3O5 — CID 159604451

IUPACazane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
SMILESN.NCCC[C@H](N)C(=O)O.O=C(O)Cc1ccccc1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H8O2.C5H12N2O2.H3N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9;/h1-10H;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9);1H3/t;;4-;/m..0./s1
InChIKeyMLWZOAMWSUBBLQ-HGGJWANZSA-N
MW467.57 g/mol
LogP3.78
Rot. Bonds8

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

azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde (PubChem CID 159604451) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde.

Molecular Properties

Compound Nameazane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
PubChem CID159604451
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nameazane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
SMILESN.NCCC[C@H](N)C(=O)O.O=C(O)Cc1ccccc1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H8O2.C5H12N2O2.H3N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9;/h1-10H;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9);1H3/t;;4-;/m..0./s1
InChIKeyMLWZOAMWSUBBLQ-HGGJWANZSA-N
XLogP3.78
TPSA178.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
CID 161166605
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
CID 160618848

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde?
The IUPAC name of azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde (CID 159604451) is azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde.
What is the SMILES notation for azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde?
The canonical SMILES for azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde is N.NCCC[C@H](N)C(=O)O.O=C(O)Cc1ccccc1.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde?
The InChIKey is MLWZOAMWSUBBLQ-HGGJWANZSA-N. The full InChI is InChI=1S/C13H10O.C8H8O2.C5H12N2O2.H3N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9;/h1-10H;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9);1H3/t;;4-;/m..0./s1.
What are the key properties of azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde?
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde has a molecular weight of 467.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde is sourced from PubChem (CID 159604451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).