disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate

C10H14N4Na2O4 — CID 172697664

IUPACdisodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate
SMILESCC(C(Cc1cnc[nH]1)C(=O)[O-])C(N)(N)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N4O4.2Na/c1-5(10(11,12)9(17)18)7(8(15)16)2-6-3-13-4-14-6;;/h3-5,7H,2,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyCNOQKGQAKUAIFU-UHFFFAOYSA-L
MW300.23 g/mol
LogP-9.67
Rot. Bonds6

About disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate

disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate (PubChem CID 172697664) has the molecular formula C10H14N4Na2O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate.

Molecular Properties

Compound Namedisodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate
PubChem CID172697664
Molecular FormulaC10H14N4Na2O4
Molecular Weight300.23 g/mol
Exact Mass300.08
IUPAC Namedisodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate
SMILESCC(C(Cc1cnc[nH]1)C(=O)[O-])C(N)(N)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N4O4.2Na/c1-5(10(11,12)9(17)18)7(8(15)16)2-6-3-13-4-14-6;;/h3-5,7H,2,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyCNOQKGQAKUAIFU-UHFFFAOYSA-L
XLogP-9.67
TPSA160.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-9.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 3047336
bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 68767985
potassium (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 70188416
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
2-azanidyl-3-(1H-imidazol-5-yl)propanoate;iridium(3+);tris(trimethylphosphanium);chloride
CID 6334526
2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
CID 139025365
CID 59432002
CID 59432002
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
(2R)-1-(1H-imidazol-5-yl)propan-2-amine chloride
CID 53313193
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate?
The IUPAC name of disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate (CID 172697664) is disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate.
What is the SMILES notation for disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate?
The canonical SMILES for disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate is CC(C(Cc1cnc[nH]1)C(=O)[O-])C(N)(N)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate?
The InChIKey is CNOQKGQAKUAIFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N4O4.2Na/c1-5(10(11,12)9(17)18)7(8(15)16)2-6-3-13-4-14-6;;/h3-5,7H,2,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate?
disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate has a molecular weight of 300.23 g/mol, XLogP of -9.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-diamino-4-(1H-imidazol-5-ylmethyl)-3-methylpentanedioate is sourced from PubChem (CID 172697664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).