methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate

C17H21N3O3 — CID 95302502

IUPACmethyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1NC(=O)[C@@H](C)n1ccnc1
InChIInChI=1S/C17H21N3O3/c1-11(2)13-5-6-15(14(9-13)17(22)23-4)19-16(21)12(3)20-8-7-18-10-20/h5-12H,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyLAOSKGUSFWVNRF-GFCCVEGCSA-N
MW315.37 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate

methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate (PubChem CID 95302502) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate
PubChem CID95302502
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1NC(=O)[C@@H](C)n1ccnc1
InChIInChI=1S/C17H21N3O3/c1-11(2)13-5-6-15(14(9-13)17(22)23-4)19-16(21)12(3)20-8-7-18-10-20/h5-12H,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyLAOSKGUSFWVNRF-GFCCVEGCSA-N
XLogP2.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(dimethylamino)phenyl]-2-imidazol-1-ylpropanamide
CID 56784832
N-(4-cyanophenyl)-2-imidazol-1-ylpropanamide
CID 43176830
N-(4-amino-2,6-dichlorophenyl)-2-imidazol-1-ylpropanamide
CID 16787449
N-(3-cyanophenyl)-2-imidazol-1-ylpropanamide
CID 43176832
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
(2R)-N-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-imidazol-1-ylpropanamide
CID 94446827
2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propanamide
CID 47054929
2-imidazol-1-yl-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 47284474
methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate
CID 167871556
(2S)-N-[3-chloro-4-(4-methoxyphenyl)sulfanylphenyl]-2-imidazol-1-ylpropanamide
CID 94777199
(2S)-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2-imidazol-1-ylpropanamide
CID 96540684
(2R)-N-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-imidazol-1-ylpropanamide
CID 96570122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate?
The IUPAC name of methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate (CID 95302502) is methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate.
What is the SMILES notation for methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate?
The canonical SMILES for methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate is COC(=O)c1cc(C(C)C)ccc1NC(=O)[C@@H](C)n1ccnc1.
What is the InChIKey of methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate?
The InChIKey is LAOSKGUSFWVNRF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)13-5-6-15(14(9-13)17(22)23-4)19-16(21)12(3)20-8-7-18-10-20/h5-12H,1-4H3,(H,19,21)/t12-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate?
methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate has a molecular weight of 315.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-imidazol-1-ylpropanoyl]amino]-5-propan-2-ylbenzoate is sourced from PubChem (CID 95302502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).