3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid

C12H17N5O3 — CID 174902670

IUPAC3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CCC(N)C(=O)O.Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C7H7N3.C5H10N2O3/c8-5-1-2-6-7(3-5)10-4-9-6;6-3(5(9)10)1-2-4(7)8/h1-4H,8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10)
InChIKeySZGPGOVIIQNAFK-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.19
Rot. Bonds4

About 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid

3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid (PubChem CID 174902670) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid.

Molecular Properties

Compound Name3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid
PubChem CID174902670
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CCC(N)C(=O)O.Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C7H7N3.C5H10N2O3/c8-5-1-2-6-7(3-5)10-4-9-6;6-3(5(9)10)1-2-4(7)8/h1-4H,8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10)
InChIKeySZGPGOVIIQNAFK-UHFFFAOYSA-N
XLogP-0.19
TPSA161.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-diamino-5-oxopentanoic acid
CID 738
2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
CID 174481598
bis(2-aminopentanedioic acid);2,5-diamino-5-oxopentanoic acid
CID 134265308
(2S)-2-aminopentanedioic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 22791125
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661
(2S)-2,5-diamino-5-oxopentanoic acid;propanedioic acid
CID 159876263

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid?
The IUPAC name of 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid (CID 174902670) is 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid.
What is the SMILES notation for 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid?
The canonical SMILES for 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid is NC(=O)CCC(N)C(=O)O.Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid?
The InChIKey is SZGPGOVIIQNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3.C5H10N2O3/c8-5-1-2-6-7(3-5)10-4-9-6;6-3(5(9)10)1-2-4(7)8/h1-4H,8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10).
What are the key properties of 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid?
3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid has a molecular weight of 279.30 g/mol, XLogP of -0.19, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 174902670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).