[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate

C17H21N3O3 — CID 95635835

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2cnc(C(C)C)[nH]2)c1
InChIInChI=1S/C17H21N3O3/c1-10(2)15-18-9-14(20-15)17(22)23-12(4)16(21)19-13-7-5-6-11(3)8-13/h5-10,12H,1-4H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeyZSJQCQYUTHZFEN-LBPRGKRZSA-N
MW315.37 g/mol
LogP3.03
Rot. Bonds5

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate (PubChem CID 95635835) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
PubChem CID95635835
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2cnc(C(C)C)[nH]2)c1
InChIInChI=1S/C17H21N3O3/c1-10(2)15-18-9-14(20-15)17(22)23-12(4)16(21)19-13-7-5-6-11(3)8-13/h5-10,12H,1-4H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeyZSJQCQYUTHZFEN-LBPRGKRZSA-N
XLogP3.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
CID 56795104
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23971966
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate (CID 95635835) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cnc(C(C)C)[nH]2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
The InChIKey is ZSJQCQYUTHZFEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)15-18-9-14(20-15)17(22)23-12(4)16(21)19-13-7-5-6-11(3)8-13/h5-10,12H,1-4H3,(H,18,20)(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 95635835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).