4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine

C34H43N3O10 — CID 173277158

IUPAC4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
SMILESNCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)CCC(=O)OC(=O)CCC(=O)O.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H11N.C8H10O7.C5H12N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;6-3-1-2-4(7)5(8)9/h1-10H;1-5H,6-7,9H2;1-4H2,(H,9,10)(H,11,12);4H,1-3,6-7H2,(H,8,9)/t;;;4-/m...0/s1
InChIKeyJSQNCDYEEMUFEL-MGHYSPGUSA-N
MW653.73 g/mol
LogP3.28
Rot. Bonds14

About 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine

4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine (PubChem CID 173277158) has the molecular formula C34H43N3O10 and a molecular weight of 653.73 g/mol. Its IUPAC name is 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine.

Molecular Properties

Compound Name4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
PubChem CID173277158
Molecular FormulaC34H43N3O10
Molecular Weight653.73 g/mol
Exact Mass653.29
IUPAC Name4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
SMILESNCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)CCC(=O)OC(=O)CCC(=O)O.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H11N.C8H10O7.C5H12N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;6-3-1-2-4(7)5(8)9/h1-10H;1-5H,6-7,9H2;1-4H2,(H,9,10)(H,11,12);4H,1-3,6-7H2,(H,8,9)/t;;;4-/m...0/s1
InChIKeyJSQNCDYEEMUFEL-MGHYSPGUSA-N
XLogP3.28
TPSA250.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
4-phenylbenzaldehyde;2-phenylethanamine
CID 23291840
azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
CID 161166605
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)
CID 23291525
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
The IUPAC name of 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine (CID 173277158) is 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine.
What is the SMILES notation for 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
The canonical SMILES for 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine is NCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)CCC(=O)OC(=O)CCC(=O)O.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
The InChIKey is JSQNCDYEEMUFEL-MGHYSPGUSA-N. The full InChI is InChI=1S/C13H10O.C8H11N.C8H10O7.C5H12N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;6-3-1-2-4(7)5(8)9/h1-10H;1-5H,6-7,9H2;1-4H2,(H,9,10)(H,11,12);4H,1-3,6-7H2,(H,8,9)/t;;;4-/m...0/s1.
What are the key properties of 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine has a molecular weight of 653.73 g/mol, XLogP of 3.28, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine is sourced from PubChem (CID 173277158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).