[2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C16H31N5O4 — CID 141203553

IUPAC[2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCCN(CC)C(COC(=O)[C@@H](N)CCCN=C(N)N)(C(C)=O)C(C)=O
InChIInChI=1S/C16H31N5O4/c1-5-21(6-2)16(11(3)22,12(4)23)10-25-14(24)13(17)8-7-9-20-15(18)19/h13H,5-10,17H2,1-4H3,(H4,18,19,20)/t13-/m0/s1
InChIKeyFOUCLRVKRPYZCF-ZDUSSCGKSA-N
MW357.46 g/mol
LogP-0.83
Rot. Bonds12

About [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

[2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 141203553) has the molecular formula C16H31N5O4 and a molecular weight of 357.46 g/mol. Its IUPAC name is [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name[2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID141203553
Molecular FormulaC16H31N5O4
Molecular Weight357.46 g/mol
Exact Mass357.24
IUPAC Name[2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCCN(CC)C(COC(=O)[C@@H](N)CCCN=C(N)N)(C(C)=O)C(C)=O
InChIInChI=1S/C16H31N5O4/c1-5-21(6-2)16(11(3)22,12(4)23)10-25-14(24)13(17)8-7-9-20-15(18)19/h13H,5-10,17H2,1-4H3,(H4,18,19,20)/t13-/m0/s1
InChIKeyFOUCLRVKRPYZCF-ZDUSSCGKSA-N
XLogP-0.83
TPSA154.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
(diamino(114C)methylideneamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54219477
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 141203553) is [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is CCN(CC)C(COC(=O)[C@@H](N)CCCN=C(N)N)(C(C)=O)C(C)=O.
What is the InChIKey of [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is FOUCLRVKRPYZCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H31N5O4/c1-5-21(6-2)16(11(3)22,12(4)23)10-25-14(24)13(17)8-7-9-20-15(18)19/h13H,5-10,17H2,1-4H3,(H4,18,19,20)/t13-/m0/s1.
What are the key properties of [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
[2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 357.46 g/mol, XLogP of -0.83, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-2-(diethylamino)-3-oxobutyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 141203553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).