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

C19H24N4O5 — CID 16746631

IUPACtert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESCOc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N4O5/c1-11(18(26)28-19(2,3)4)22-16(24)14-15(21-10-20-14)17(25)23-12-6-8-13(27-5)9-7-12/h6-11H,1-5H3,(H,20,21)(H,22,24)(H,23,25)/t11-/m0/s1
InChIKeyHPBBNVBXLGIGAL-NSHDSACASA-N
MW388.42 g/mol
LogP2.13
Rot. Bonds6

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

tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (PubChem CID 16746631) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
PubChem CID16746631
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Nametert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
SMILESCOc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N4O5/c1-11(18(26)28-19(2,3)4)22-16(24)14-15(21-10-20-14)17(25)23-12-6-8-13(27-5)9-7-12/h6-11H,1-5H3,(H,20,21)(H,22,24)(H,23,25)/t11-/m0/s1
InChIKeyHPBBNVBXLGIGAL-NSHDSACASA-N
XLogP2.13
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate (CID 16746631) is tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is COc1ccc(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-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
The InChIKey is HPBBNVBXLGIGAL-NSHDSACASA-N. The full InChI is InChI=1S/C19H24N4O5/c1-11(18(26)28-19(2,3)4)22-16(24)14-15(21-10-20-14)17(25)23-12-6-8-13(27-5)9-7-12/h6-11H,1-5H3,(H,20,21)(H,22,24)(H,23,25)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate has a molecular weight of 388.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 16746631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).