(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate

C12H26N5O3+ — CID 6992562

IUPAC(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N)C(=O)[O-]
InChIInChI=1S/C12H25N5O3/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/p+1/t8-,9-/m0/s1
InChIKeyWYBVBIHNJWOLCJ-IUCAKERBSA-O
MW288.37 g/mol
LogP-4.99
Rot. Bonds9

About (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate

(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate (PubChem CID 6992562) has the molecular formula C12H26N5O3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
PubChem CID6992562
Molecular FormulaC12H26N5O3+
Molecular Weight288.37 g/mol
Exact Mass288.20
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N)C(=O)[O-]
InChIInChI=1S/C12H25N5O3/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/p+1/t8-,9-/m0/s1
InChIKeyWYBVBIHNJWOLCJ-IUCAKERBSA-O
XLogP-4.99
TPSA162.88 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-4.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
[4-azaniumyl-5-[[1-[[1-carboxy-4-(diaminomethylideneazaniumyl)butyl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 21035894
(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
CID 6992389
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
CID 9430167
[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
CID 146162325
[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 6995104
(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
CID 7009565
[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
CID 139064900
(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
CID 25245674
2-[[2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 23276218
(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium
CID 58710761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate (CID 6992562) is (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate?
The InChIKey is WYBVBIHNJWOLCJ-IUCAKERBSA-O. The full InChI is InChI=1S/C12H25N5O3/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/p+1/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate has a molecular weight of 288.37 g/mol, XLogP of -4.99, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 6992562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).