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

C18H21ClN4O4 — CID 16746622

IUPACtert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN4O4/c1-10(17(26)27-18(2,3)4)22-15(24)13-14(21-9-20-13)16(25)23-12-7-5-11(19)6-8-12/h5-10H,1-4H3,(H,20,21)(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyOXDCARWEOLFUPV-JTQLQIEISA-N
MW392.84 g/mol
LogP2.78
Rot. Bonds5

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

tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (PubChem CID 16746622) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
PubChem CID16746622
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN4O4/c1-10(17(26)27-18(2,3)4)22-15(24)13-14(21-9-20-13)16(25)23-12-7-5-11(19)6-8-12/h5-10H,1-4H3,(H,20,21)(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyOXDCARWEOLFUPV-JTQLQIEISA-N
XLogP2.78
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.78
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-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (CID 16746622) is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The InChIKey is OXDCARWEOLFUPV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-10(17(26)27-18(2,3)4)22-15(24)13-14(21-9-20-13)16(25)23-12-7-5-11(19)6-8-12/h5-10H,1-4H3,(H,20,21)(H,22,24)(H,23,25)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate has a molecular weight of 392.84 g/mol, XLogP of 2.78, 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-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 16746622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).