(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid

C9H14N4O3 — CID 69387162

IUPAC(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
SMILESCC(N)C(=O)C(c1cnc[nH]1)[C@H](N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-4(10)8(14)6(7(11)9(15)16)5-2-12-3-13-5/h2-4,6-7H,10-11H2,1H3,(H,12,13)(H,15,16)/t4?,6?,7-/m0/s1
InChIKeyIUMDMUUFPQAZJY-QURAEUELSA-N
MW226.24 g/mol
LogP-1.18
Rot. Bonds5

About (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid

(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid (PubChem CID 69387162) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
PubChem CID69387162
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
SMILESCC(N)C(=O)C(c1cnc[nH]1)[C@H](N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-4(10)8(14)6(7(11)9(15)16)5-2-12-3-13-5/h2-4,6-7H,10-11H2,1H3,(H,12,13)(H,15,16)/t4?,6?,7-/m0/s1
InChIKeyIUMDMUUFPQAZJY-QURAEUELSA-N
XLogP-1.18
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 174776240
5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid
CID 90422441
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride
CID 174386105
carbon dioxide;1-(1H-imidazol-5-yl)ethanamine
CID 176541381
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
(2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid
CID 118492450
(2S,3R)-3-(1H-imidazol-5-yl)butan-2-amine
CID 10447569
(2S,3S)-3-(1H-imidazol-5-yl)butan-2-amine;dihydrobromide
CID 45262234
(1S)-1-(1H-imidazol-5-yl)propan-1-amine
CID 68653540
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
The IUPAC name of (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid (CID 69387162) is (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid.
What is the SMILES notation for (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
The canonical SMILES for (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid is CC(N)C(=O)C(c1cnc[nH]1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
The InChIKey is IUMDMUUFPQAZJY-QURAEUELSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-4(10)8(14)6(7(11)9(15)16)5-2-12-3-13-5/h2-4,6-7H,10-11H2,1H3,(H,12,13)(H,15,16)/t4?,6?,7-/m0/s1.
What are the key properties of (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid?
(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid has a molecular weight of 226.24 g/mol, XLogP of -1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid is sourced from PubChem (CID 69387162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).