2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate

C16H31N5O4 — CID 131734632

IUPAC2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate
SMILESCCN(CC)CCOC(=O)[C@@H](N)CCC/N=C(\N)N(C(C)=O)C(C)=O
InChIInChI=1S/C16H31N5O4/c1-5-20(6-2)10-11-25-15(24)14(17)8-7-9-19-16(18)21(12(3)22)13(4)23/h14H,5-11,17H2,1-4H3,(H2,18,19)/t14-/m0/s1
InChIKeyWTZJUKXNOOQNOB-AWEZNQCLSA-N
MW357.46 g/mol
LogP-0.31
Rot. Bonds10

About 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate

2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate (PubChem CID 131734632) has the molecular formula C16H31N5O4 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate
PubChem CID131734632
Molecular FormulaC16H31N5O4
Molecular Weight357.46 g/mol
Exact Mass357.24
IUPAC Name2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate
SMILESCCN(CC)CCOC(=O)[C@@H](N)CCC/N=C(\N)N(C(C)=O)C(C)=O
InChIInChI=1S/C16H31N5O4/c1-5-20(6-2)10-11-25-15(24)14(17)8-7-9-19-16(18)21(12(3)22)13(4)23/h14H,5-11,17H2,1-4H3,(H2,18,19)/t14-/m0/s1
InChIKeyWTZJUKXNOOQNOB-AWEZNQCLSA-N
XLogP-0.31
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-(diethylamino)ethyl 2,6-diaminohexanoate
CID 175459866
2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
CID 175942176
ethyl 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoate
CID 176570974
2-(diethylamino)ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 175942177
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
[2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 141203553
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 88622892
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate?
The IUPAC name of 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate (CID 131734632) is 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate.
What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate?
The canonical SMILES for 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate is CCN(CC)CCOC(=O)[C@@H](N)CCC/N=C(\N)N(C(C)=O)C(C)=O.
What is the InChIKey of 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate?
The InChIKey is WTZJUKXNOOQNOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31N5O4/c1-5-20(6-2)10-11-25-15(24)14(17)8-7-9-19-16(18)21(12(3)22)13(4)23/h14H,5-11,17H2,1-4H3,(H2,18,19)/t14-/m0/s1.
What are the key properties of 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate?
2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate has a molecular weight of 357.46 g/mol, XLogP of -0.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 131734632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).