(2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid

C11H15N3O3 — CID 25206846

IUPAC(2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid
SMILESC=CC(=O)[C@](Cc1cnc[nH]1)(C(=O)O)N(C)C
InChIInChI=1S/C11H15N3O3/c1-4-9(15)11(10(16)17,14(2)3)5-8-6-12-7-13-8/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H,16,17)/t11-/m1/s1
InChIKeyGSYRDPTUUKKBBK-LLVKDONJSA-N
MW237.26 g/mol
LogP0.09
Rot. Bonds6

About (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid

(2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid (PubChem CID 25206846) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid
PubChem CID25206846
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid
SMILESC=CC(=O)[C@](Cc1cnc[nH]1)(C(=O)O)N(C)C
InChIInChI=1S/C11H15N3O3/c1-4-9(15)11(10(16)17,14(2)3)5-8-6-12-7-13-8/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H,16,17)/t11-/m1/s1
InChIKeyGSYRDPTUUKKBBK-LLVKDONJSA-N
XLogP0.09
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
CID 19918803
CID 101407841
CID 101407841
methyl (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoate
CID 22855169
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
CID 90679615
5-(2,2-dimethylbut-3-enyl)-1H-imidazole
CID 66705656
(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one
CID 59703175
[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
CID 23403341
(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
CID 173092560
2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid
CID 175540371
2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
CID 90700771
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821309

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid?
The IUPAC name of (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid (CID 25206846) is (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid?
The canonical SMILES for (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid is C=CC(=O)[C@](Cc1cnc[nH]1)(C(=O)O)N(C)C.
What is the InChIKey of (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid?
The InChIKey is GSYRDPTUUKKBBK-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-4-9(15)11(10(16)17,14(2)3)5-8-6-12-7-13-8/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid?
(2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 25206846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).