2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine

C22H31N5O4 — CID 89106746

IUPAC2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1ccc(CC(=O)O)cc1.NCCc1ccccc1
InChIInChI=1S/C14H20N4O4.C8H11N/c15-11(2-1-7-18-14(16)17)13(21)22-10-5-3-9(4-6-10)8-12(19)20;9-7-6-8-4-2-1-3-5-8/h3-6,11H,1-2,7-8,15H2,(H,19,20)(H4,16,17,18);1-5H,6-7,9H2/t11-;/m0./s1
InChIKeyBHYQAHOIZOWXCG-MERQFXBCSA-N
MW429.52 g/mol
LogP0.79
Rot. Bonds10

About 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine

2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine (PubChem CID 89106746) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
PubChem CID89106746
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1ccc(CC(=O)O)cc1.NCCc1ccccc1
InChIInChI=1S/C14H20N4O4.C8H11N/c15-11(2-1-7-18-14(16)17)13(21)22-10-5-3-9(4-6-10)8-12(19)20;9-7-6-8-4-2-1-3-5-8/h3-6,11H,1-2,7-8,15H2,(H,19,20)(H4,16,17,18);1-5H,6-7,9H2/t11-;/m0./s1
InChIKeyBHYQAHOIZOWXCG-MERQFXBCSA-N
XLogP0.79
TPSA180.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
CID 57132538
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate
CID 89470650
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 175319779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine?
The IUPAC name of 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine (CID 89106746) is 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine.
What is the SMILES notation for 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine?
The canonical SMILES for 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine is NC(N)=NCCC[C@H](N)C(=O)Oc1ccc(CC(=O)O)cc1.NCCc1ccccc1.
What is the InChIKey of 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine?
The InChIKey is BHYQAHOIZOWXCG-MERQFXBCSA-N. The full InChI is InChI=1S/C14H20N4O4.C8H11N/c15-11(2-1-7-18-14(16)17)13(21)22-10-5-3-9(4-6-10)8-12(19)20;9-7-6-8-4-2-1-3-5-8/h3-6,11H,1-2,7-8,15H2,(H,19,20)(H4,16,17,18);1-5H,6-7,9H2/t11-;/m0./s1.
What are the key properties of 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine?
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine has a molecular weight of 429.52 g/mol, XLogP of 0.79, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine is sourced from PubChem (CID 89106746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).