(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione

C11H20N6O4 — CID 159752510

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione
SMILESCc1c[nH]c(=O)[nH]c1=O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C5H6N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-2-6-5(9)7-4(3)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1H3,(H2,6,7,8,9)/t4-;/m0./s1
InChIKeyNDVCFHSWVRWIOH-WCCKRBBISA-N
MW300.32 g/mol
LogP-2.18
Rot. Bonds5

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione (PubChem CID 159752510) has the molecular formula C11H20N6O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione
PubChem CID159752510
Molecular FormulaC11H20N6O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione
SMILESCc1c[nH]c(=O)[nH]c1=O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C5H6N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-2-6-5(9)7-4(3)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1H3,(H2,6,7,8,9)/t4-;/m0./s1
InChIKeyNDVCFHSWVRWIOH-WCCKRBBISA-N
XLogP-2.18
TPSA193.44 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.32
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

5-(Diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
CID 391683
5-Guanidino-2-[4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391684
5-Guanidino-2-[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391685
5-Guanidino-2-[6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 391686
(2S)-5-guanidino-2-[2-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
CID 6477570
2-amino-6-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]hexanoic acid
CID 314870
2-Amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 21588565
(2S)-2-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 15518556
(2R)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102214321
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1H-pyrimidine-2,4-dione
CID 158107411
5-methyl-1H-pyrimidine-2,4-dione;(2S)-pyrrolidine-2-carboxylic acid
CID 160916514
5-aminopentanoic acid;5-methyl-1H-pyrimidine-2,4-dione
CID 161971656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione (CID 159752510) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione is Cc1c[nH]c(=O)[nH]c1=O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is NDVCFHSWVRWIOH-WCCKRBBISA-N. The full InChI is InChI=1S/C6H14N4O2.C5H6N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-2-6-5(9)7-4(3)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1H3,(H2,6,7,8,9)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 300.32 g/mol, XLogP of -2.18, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;5-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 159752510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).