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

C10H19N5O5 — CID 7009611

IUPAC(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
SMILESNC(N)=[NH+]CCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1
InChIKeySIFXMYAHXJGAFC-WDSKDSINSA-N
MW289.29 g/mol
LogP-7.89
Rot. Bonds9

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

(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate (PubChem CID 7009611) has the molecular formula C10H19N5O5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
PubChem CID7009611
Molecular FormulaC10H19N5O5
Molecular Weight289.29 g/mol
Exact Mass289.14
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
SMILESNC(N)=[NH+]CCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1
InChIKeySIFXMYAHXJGAFC-WDSKDSINSA-N
XLogP-7.89
TPSA203.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-7.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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]-4-methylpentanoate
CID 6992562
[4-azaniumyl-5-[[1-[[1-carboxy-4-(diaminomethylideneazaniumyl)butyl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 21035894
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 7018719
[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
CID 146162325
[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 6995104
(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
CID 25245674
[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
CID 9430167
(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
CID 139182397
(2S)-2-(carbamoylamino)butanedioate
CID 5460257
[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
CID 139064900
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate (CID 7009611) is (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate is NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate?
The InChIKey is SIFXMYAHXJGAFC-WDSKDSINSA-N. The full InChI is InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate?
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate has a molecular weight of 289.29 g/mol, XLogP of -7.89, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate is sourced from PubChem (CID 7009611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).