phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride

C12H20Cl2N4O2 — CID 139830278

IUPACphenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
SMILESCl.Cl.NC(N)=NCCC[C@H](N)C(=O)Oc1ccccc1
InChIInChI=1S/C12H18N4O2.2ClH/c13-10(7-4-8-16-12(14)15)11(17)18-9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8,13H2,(H4,14,15,16);2*1H/t10-;;/m0../s1
InChIKeyNQZNKGTZDJBXGE-XRIOVQLTSA-N
MW323.22 g/mol
LogP0.82
Rot. Bonds6

About phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride

phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride (PubChem CID 139830278) has the molecular formula C12H20Cl2N4O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride.

Molecular Properties

Compound Namephenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
PubChem CID139830278
Molecular FormulaC12H20Cl2N4O2
Molecular Weight323.22 g/mol
Exact Mass322.10
IUPAC Namephenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
SMILESCl.Cl.NC(N)=NCCC[C@H](N)C(=O)Oc1ccccc1
InChIInChI=1S/C12H18N4O2.2ClH/c13-10(7-4-8-16-12(14)15)11(17)18-9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8,13H2,(H4,14,15,16);2*1H/t10-;;/m0../s1
InChIKeyNQZNKGTZDJBXGE-XRIOVQLTSA-N
XLogP0.82
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
[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
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
CID 57132538
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The IUPAC name of phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride (CID 139830278) is phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride.
What is the SMILES notation for phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The canonical SMILES for phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride is Cl.Cl.NC(N)=NCCC[C@H](N)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The InChIKey is NQZNKGTZDJBXGE-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H18N4O2.2ClH/c13-10(7-4-8-16-12(14)15)11(17)18-9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8,13H2,(H4,14,15,16);2*1H/t10-;;/m0../s1.
What are the key properties of phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride has a molecular weight of 323.22 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride is sourced from PubChem (CID 139830278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).