(2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid

C9H14N4O4P2 — CID 141183167

IUPAC(2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid
SMILESCN(C#P=O)[C@@](C#P=O)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H14N4O4P2/c1-13(6-19-17)9(5-18-16,7(14)15)3-2-4-12-8(10)11/h2-4H2,1H3,(H,14,15)(H4,10,11,12)/t9-/m1/s1
InChIKeyWPBHWCSSNJCZLA-SECBINFHSA-N
MW304.18 g/mol
LogP0.25
Rot. Bonds6

About (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid (PubChem CID 141183167) has the molecular formula C9H14N4O4P2 and a molecular weight of 304.18 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid
PubChem CID141183167
Molecular FormulaC9H14N4O4P2
Molecular Weight304.18 g/mol
Exact Mass304.05
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid
SMILESCN(C#P=O)[C@@](C#P=O)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H14N4O4P2/c1-13(6-19-17)9(5-18-16,7(14)15)3-2-4-12-8(10)11/h2-4H2,1H3,(H,14,15)(H4,10,11,12)/t9-/m1/s1
InChIKeyWPBHWCSSNJCZLA-SECBINFHSA-N
XLogP0.25
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-[carboxymethyl(methyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57324197
(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
CID 172565564
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
CID 175056196
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
CID 149437110
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid
CID 87494090
9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
CID 158146578
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363
oxalic acid;2-tetradecylguanidine
CID 88685065
tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid
CID 57364794
6-amino-N-fluoro-N-methylhexanamide;5-(diaminomethylideneamino)pentanoic acid
CID 144969972

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid (CID 141183167) is (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid is CN(C#P=O)[C@@](C#P=O)(CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid?
The InChIKey is WPBHWCSSNJCZLA-SECBINFHSA-N. The full InChI is InChI=1S/C9H14N4O4P2/c1-13(6-19-17)9(5-18-16,7(14)15)3-2-4-12-8(10)11/h2-4H2,1H3,(H,14,15)(H4,10,11,12)/t9-/m1/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid has a molecular weight of 304.18 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid is sourced from PubChem (CID 141183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).