(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate

C10H17N4O5- — CID 25245674

IUPAC(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1
InChIKeyUMOXFSXIFQOWTD-LURJTMIESA-M
MW273.27 g/mol
LogP-6.11
Rot. Bonds9

About (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate

(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate (PubChem CID 25245674) has the molecular formula C10H17N4O5- and a molecular weight of 273.27 g/mol. Its IUPAC name is (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate.

Molecular Properties

Compound Name(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
PubChem CID25245674
Molecular FormulaC10H17N4O5-
Molecular Weight273.27 g/mol
Exact Mass273.12
IUPAC Name(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1
InChIKeyUMOXFSXIFQOWTD-LURJTMIESA-M
XLogP-6.11
TPSA175.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-6.11
H-Bond Donors ≤ 54
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

(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
CID 7005101
(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate
CID 25244043
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
(2R)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
CID 7075271
diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride
CID 175685515
(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
CID 139182397
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
CID 6992562
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate?
The IUPAC name of (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate (CID 25245674) is (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate.
What is the SMILES notation for (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate?
The canonical SMILES for (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate is NC(N)=[NH+]CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate?
The InChIKey is UMOXFSXIFQOWTD-LURJTMIESA-M. The full InChI is InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate?
(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate has a molecular weight of 273.27 g/mol, XLogP of -6.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate is sourced from PubChem (CID 25245674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).