2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine

C28H36N4O7 — CID 173277036

IUPAC2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
SMILESNCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H11N.C8H8O2.C7H5NO3.C5H12N2O2/c9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;9-5-6-1-3-7(4-2-6)8(10)11;6-3-1-2-4(7)5(8)9/h1-5H,6-7,9H2;1-5H,6H2,(H,9,10);1-5H;4H,1-3,6-7H2,(H,8,9)
InChIKeyJOPRSGAIQLTQOW-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.05
Rot. Bonds10

About 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine

2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine (PubChem CID 173277036) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine.

Molecular Properties

Compound Name2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
PubChem CID173277036
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC Name2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
SMILESNCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H11N.C8H8O2.C7H5NO3.C5H12N2O2/c9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;9-5-6-1-3-7(4-2-6)8(10)11;6-3-1-2-4(7)5(8)9/h1-5H,6-7,9H2;1-5H,6H2,(H,9,10);1-5H;4H,1-3,6-7H2,(H,8,9)
InChIKeyJOPRSGAIQLTQOW-UHFFFAOYSA-N
XLogP3.05
TPSA212.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
CID 173277211
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
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
cyclohexanamine;2,6-diaminohexanoic acid;2-(3,4-dichlorophenyl)acetic acid;4-nitrobenzaldehyde
CID 173276941
2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
CID 160618848
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

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
The IUPAC name of 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine (CID 173277036) is 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine.
What is the SMILES notation for 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
The canonical SMILES for 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine is NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1.O=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
The InChIKey is JOPRSGAIQLTQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C8H8O2.C7H5NO3.C5H12N2O2/c9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;9-5-6-1-3-7(4-2-6)8(10)11;6-3-1-2-4(7)5(8)9/h1-5H,6-7,9H2;1-5H,6H2,(H,9,10);1-5H;4H,1-3,6-7H2,(H,8,9).
What are the key properties of 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine?
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine has a molecular weight of 540.62 g/mol, XLogP of 3.05, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine is sourced from PubChem (CID 173277036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).