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

C17H31N3O3 — CID 158229133

IUPACazane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
SMILESCCCCCc1ccc(C=O)cc1.N.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H16O.C5H12N2O2.H3N/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;6-3-1-2-4(7)5(8)9;/h6-10H,2-5H2,1H3;4H,1-3,6-7H2,(H,8,9);1H3/t;4-;/m.0./s1
InChIKeyGEDWTPODPBPERK-INZIHYEWSA-N
MW325.45 g/mol
LogP2.53
Rot. Bonds9

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

azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde (PubChem CID 158229133) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde.

Molecular Properties

Compound Nameazane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
PubChem CID158229133
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nameazane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
SMILESCCCCCc1ccc(C=O)cc1.N.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H16O.C5H12N2O2.H3N/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;6-3-1-2-4(7)5(8)9;/h6-10H,2-5H2,1H3;4H,1-3,6-7H2,(H,8,9);1H3/t;4-;/m.0./s1
InChIKeyGEDWTPODPBPERK-INZIHYEWSA-N
XLogP2.53
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173288282
ethane;4-pentylbenzaldehyde
CID 143882863
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
4-(3-aminopropyl)benzaldehyde;propan-2-ol
CID 19825248
azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
CID 161166605
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde?
The IUPAC name of azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde (CID 158229133) is azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde.
What is the SMILES notation for azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde?
The canonical SMILES for azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde is CCCCCc1ccc(C=O)cc1.N.NCCC[C@H](N)C(=O)O.
What is the InChIKey of azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde?
The InChIKey is GEDWTPODPBPERK-INZIHYEWSA-N. The full InChI is InChI=1S/C12H16O.C5H12N2O2.H3N/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;6-3-1-2-4(7)5(8)9;/h6-10H,2-5H2,1H3;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;4-pentylbenzaldehyde?
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde has a molecular weight of 325.45 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde is sourced from PubChem (CID 158229133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).