2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide

C18H33N5O6 — CID 173288282

IUPAC2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(C=O)cc1.N.NCC(=O)O.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C11H13NO2.C5H12N2O2.C2H5NO2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;6-3-1-2-4(7)5(8)9;3-1-2(4)5;/h4-8H,2-3H2,1H3,(H,12,14);4H,1-3,6-7H2,(H,8,9);1,3H2,(H,4,5);1H3/t;4-;;/m.0../s1
InChIKeyGTUIRJXJBLIZDS-HWBXBCIZSA-N
MW415.49 g/mol
LogP0.57
Rot. Bonds9

About 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide

2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide (PubChem CID 173288282) has the molecular formula C18H33N5O6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide.

Molecular Properties

Compound Name2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
PubChem CID173288282
Molecular FormulaC18H33N5O6
Molecular Weight415.49 g/mol
Exact Mass415.24
IUPAC Name2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(C=O)cc1.N.NCC(=O)O.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C11H13NO2.C5H12N2O2.C2H5NO2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;6-3-1-2-4(7)5(8)9;3-1-2(4)5;/h4-8H,2-3H2,1H3,(H,12,14);4H,1-3,6-7H2,(H,8,9);1,3H2,(H,4,5);1H3/t;4-;;/m.0../s1
InChIKeyGTUIRJXJBLIZDS-HWBXBCIZSA-N
XLogP0.57
TPSA233.83 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 50.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
CID 159045460
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
CID 160618848
N-(4-formylphenyl)butanamide
CID 14471017
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
CID 158471624
azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
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-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
The IUPAC name of 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide (CID 173288282) is 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide.
What is the SMILES notation for 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
The canonical SMILES for 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide is CCCC(=O)Nc1ccc(C=O)cc1.N.NCC(=O)O.NCCC[C@H](N)C(=O)O.
What is the InChIKey of 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
The InChIKey is GTUIRJXJBLIZDS-HWBXBCIZSA-N. The full InChI is InChI=1S/C11H13NO2.C5H12N2O2.C2H5NO2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;6-3-1-2-4(7)5(8)9;3-1-2(4)5;/h4-8H,2-3H2,1H3,(H,12,14);4H,1-3,6-7H2,(H,8,9);1,3H2,(H,4,5);1H3/t;4-;;/m.0../s1.
What are the key properties of 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide has a molecular weight of 415.49 g/mol, XLogP of 0.57, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide is sourced from PubChem (CID 173288282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).