(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)

C12H28N6O8 — CID 158065697

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
SMILESNC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H14N4O2.2C3H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;2*4-2(1-5)3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*2,5H,1,4H2,(H,6,7)/t4-;2*2-/m000/s1
InChIKeyFLERXBZNUGSRHK-NYWHIHTDSA-N
MW384.39 g/mol
LogP-4.77
Rot. Bonds9

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid) (PubChem CID 158065697) has the molecular formula C12H28N6O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid).

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
PubChem CID158065697
Molecular FormulaC12H28N6O8
Molecular Weight384.39 g/mol
Exact Mass384.20
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
SMILESNC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H14N4O2.2C3H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;2*4-2(1-5)3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*2,5H,1,4H2,(H,6,7)/t4-;2*2-/m000/s1
InChIKeyFLERXBZNUGSRHK-NYWHIHTDSA-N
XLogP-4.77
TPSA294.82 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 5-4.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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

2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
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
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(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
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(4-amino-5-hydroxypentyl)guanidine
CID 154790102
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid) (CID 158065697) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid).
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid) is NC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)?
The InChIKey is FLERXBZNUGSRHK-NYWHIHTDSA-N. The full InChI is InChI=1S/C6H14N4O2.2C3H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;2*4-2(1-5)3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*2,5H,1,4H2,(H,6,7)/t4-;2*2-/m000/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid) has a molecular weight of 384.39 g/mol, XLogP of -4.77, 9 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid) is sourced from PubChem (CID 158065697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).