tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate

C19H24N4O4 — CID 16746629

IUPACtert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N4O4/c1-11-6-8-13(9-7-11)23-17(25)15-14(20-10-21-15)16(24)22-12(2)18(26)27-19(3,4)5/h6-10,12H,1-5H3,(H,20,21)(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyWBISOWJUAJRSMF-LBPRGKRZSA-N
MW372.43 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate

tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (PubChem CID 16746629) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
PubChem CID16746629
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nametert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N4O4/c1-11-6-8-13(9-7-11)23-17(25)15-14(20-10-21-15)16(24)22-12(2)18(26)27-19(3,4)5/h6-10,12H,1-5H3,(H,20,21)(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyWBISOWJUAJRSMF-LBPRGKRZSA-N
XLogP2.43
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (CID 16746629) is tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The InChIKey is WBISOWJUAJRSMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-11-6-8-13(9-7-11)23-17(25)15-14(20-10-21-15)16(24)22-12(2)18(26)27-19(3,4)5/h6-10,12H,1-5H3,(H,20,21)(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate has a molecular weight of 372.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 16746629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).