(2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid

C6H14N4O2 — CID 117064614

IUPAC(2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid
SMILES[2H]C([2H])(C[C@H](N)C(=O)O)[13C]([2H])([2H])N=C(N)N
InChIInChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/i1D2,3+1D2
InChIKeyODKSFYDXXFIFQN-BRCPYFOBSA-N
MW179.22 g/mol
LogP-1.55
Rot. Bonds5

About (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid

(2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid (PubChem CID 117064614) has the molecular formula C6H14N4O2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid
PubChem CID117064614
Molecular FormulaC6H14N4O2
Molecular Weight179.22 g/mol
Exact Mass179.14
IUPAC Name(2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid
SMILES[2H]C([2H])(C[C@H](N)C(=O)O)[13C]([2H])([2H])N=C(N)N
InChIInChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/i1D2,3+1D2
InChIKeyODKSFYDXXFIFQN-BRCPYFOBSA-N
XLogP-1.55
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,4,4,5,5-pentadeuterio-5-(diaminomethylideneamino)(413C)pentanoic acid
CID 51037640
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
(2S)-2-amino-5-(carbamoylamino)-4,4-dideuteriopentanoic acid
CID 123785846
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid?
The IUPAC name of (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid (CID 117064614) is (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid?
The canonical SMILES for (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid is [2H]C([2H])(C[C@H](N)C(=O)O)[13C]([2H])([2H])N=C(N)N.
What is the InChIKey of (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid?
The InChIKey is ODKSFYDXXFIFQN-BRCPYFOBSA-N. The full InChI is InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/i1D2,3+1D2.
What are the key properties of (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid?
(2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid has a molecular weight of 179.22 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid is sourced from PubChem (CID 117064614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).