(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid

C13H22N4O4 — CID 136736202

IUPAC(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid
SMILESCCC1(CC)C(=O)NC(=NCCC[C@@H](N)C(=O)O)NC1=O
InChIInChI=1S/C13H22N4O4/c1-3-13(4-2)10(20)16-12(17-11(13)21)15-7-5-6-8(14)9(18)19/h8H,3-7,14H2,1-2H3,(H,18,19)(H2,15,16,17,20,21)/t8-/m1/s1
InChIKeyTZYNDYWUFVTVNI-MRVPVSSYSA-N
MW298.34 g/mol
LogP-0.41
Rot. Bonds7

About (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid

(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid (PubChem CID 136736202) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid
PubChem CID136736202
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid
SMILESCCC1(CC)C(=O)NC(=NCCC[C@@H](N)C(=O)O)NC1=O
InChIInChI=1S/C13H22N4O4/c1-3-13(4-2)10(20)16-12(17-11(13)21)15-7-5-6-8(14)9(18)19/h8H,3-7,14H2,1-2H3,(H,18,19)(H2,15,16,17,20,21)/t8-/m1/s1
InChIKeyTZYNDYWUFVTVNI-MRVPVSSYSA-N
XLogP-0.41
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[[(4R)-4-methyl-5-oxoimidazolidin-2-ylidene]amino]pentanoic acid
CID 136869134
(2S)-2-amino-6-[(4-methyl-5-oxoimidazolidin-2-ylidene)amino]hexanoic acid
CID 136912491
(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid
CID 139557599
CID 59325926
CID 59325926
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
(2S)-2-amino-5-(1-aminopropylideneamino)pentanoic acid;hydrochloride
CID 90470185
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid
CID 54237615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid?
The IUPAC name of (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid (CID 136736202) is (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid is CCC1(CC)C(=O)NC(=NCCC[C@@H](N)C(=O)O)NC1=O.
What is the InChIKey of (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid?
The InChIKey is TZYNDYWUFVTVNI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-3-13(4-2)10(20)16-12(17-11(13)21)15-7-5-6-8(14)9(18)19/h8H,3-7,14H2,1-2H3,(H,18,19)(H2,15,16,17,20,21)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid?
(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid has a molecular weight of 298.34 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid is sourced from PubChem (CID 136736202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).