(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate

C12H28N8O4 — CID 139182397

IUPAC(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@H](N)C(=O)[O-].NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]
InChIInChI=1S/2C6H14N4O2/c2*7-4(5(11)12)2-1-3-10-6(8)9/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t2*4-/m00/s1
InChIKeyOIXLLKLZKCBCPS-RZVRUWJTSA-N
MW348.41 g/mol
LogP-9.60
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate

(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate (PubChem CID 139182397) has the molecular formula C12H28N8O4 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
PubChem CID139182397
Molecular FormulaC12H28N8O4
Molecular Weight348.41 g/mol
Exact Mass348.22
IUPAC Name(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@H](N)C(=O)[O-].NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]
InChIInChI=1S/2C6H14N4O2/c2*7-4(5(11)12)2-1-3-10-6(8)9/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t2*4-/m00/s1
InChIKeyOIXLLKLZKCBCPS-RZVRUWJTSA-N
XLogP-9.60
TPSA264.32 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 5-9.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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

(4-amino-6-methyl-5-oxooctyl)-(diaminomethylidene)azanium
CID 149017297
(2S)-2-aminohexanedioate
CID 5460399
[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 6995104
bis(2,6-diaminohexanoate);nickel(2+)
CID 175523935
lithium (2S)-2,6-diaminohexanoate
CID 87930747
lithium 2-aminohexanoate
CID 162134290
calcium (2S)-2-aminohexanedioate
CID 141363631
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
silver (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 22982496
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoate);cobalt(2+)
CID 87871094
sodium (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 23693954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate (CID 139182397) is (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate is NC(N)=[NH+]CCC[C@H](N)C(=O)[O-].NC(N)=[NH+]CCC[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate?
The InChIKey is OIXLLKLZKCBCPS-RZVRUWJTSA-N. The full InChI is InChI=1S/2C6H14N4O2/c2*7-4(5(11)12)2-1-3-10-6(8)9/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t2*4-/m00/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate?
(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate has a molecular weight of 348.41 g/mol, XLogP of -9.60, 10 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate is sourced from PubChem (CID 139182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).