(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid

C13H13N3O3 — CID 107971318

IUPAC(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
SMILESCn1cnc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C13H13N3O3/c1-16-7-10(14-8-16)12(17)15-11(13(18)19)9-5-3-2-4-6-9/h2-8,11H,1H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyNHMGDDXYZQTVRN-LLVKDONJSA-N
MW259.27 g/mol
LogP0.98
Rot. Bonds4

About (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid

(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid (PubChem CID 107971318) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
PubChem CID107971318
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
SMILESCn1cnc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C13H13N3O3/c1-16-7-10(14-8-16)12(17)15-11(13(18)19)9-5-3-2-4-6-9/h2-8,11H,1H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyNHMGDDXYZQTVRN-LLVKDONJSA-N
XLogP0.98
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2Z)-2-amino-2-hydroxyimino-1-phenylethyl]-1-methylimidazole-4-carboxamide
CID 107974192
(2R)-2-phenyl-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119367836
(2S)-2-phenyl-2-(thiadiazole-4-carbonylamino)acetic acid
CID 103804690
(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-2-phenylacetic acid
CID 30114448
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-2-phenylacetic acid
CID 30071507
N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide
CID 113340016
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-2-phenylacetic acid
CID 103804582
(2R)-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-2-phenylacetic acid
CID 61143499
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid (CID 107971318) is (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid is Cn1cnc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is NHMGDDXYZQTVRN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-7-10(14-8-16)12(17)15-11(13(18)19)9-5-3-2-4-6-9/h2-8,11H,1H3,(H,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid?
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 259.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 107971318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).