benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate

C25H29N3O4 — CID 20739798

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate
SMILESCC(C)(C)OC(=O)NC(CCc1ncc(-c2ccccc2)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)28-20(23(29)31-17-18-10-6-4-7-11-18)14-15-22-26-16-21(27-22)19-12-8-5-9-13-19/h4-13,16,20H,14-15,17H2,1-3H3,(H,26,27)(H,28,30)
InChIKeySFCZMNUIQWQVIY-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.65
Rot. Bonds8

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate (PubChem CID 20739798) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate
PubChem CID20739798
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate
SMILESCC(C)(C)OC(=O)NC(CCc1ncc(-c2ccccc2)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)28-20(23(29)31-17-18-10-6-4-7-11-18)14-15-22-26-16-21(27-22)19-12-8-5-9-13-19/h4-13,16,20H,14-15,17H2,1-3H3,(H,26,27)(H,28,30)
InChIKeySFCZMNUIQWQVIY-UHFFFAOYSA-N
XLogP4.65
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 132564000
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate
CID 70512415
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
[4-(nitrooxymethyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 59287481
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate (CID 20739798) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate is CC(C)(C)OC(=O)NC(CCc1ncc(-c2ccccc2)[nH]1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate?
The InChIKey is SFCZMNUIQWQVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)28-20(23(29)31-17-18-10-6-4-7-11-18)14-15-22-26-16-21(27-22)19-12-8-5-9-13-19/h4-13,16,20H,14-15,17H2,1-3H3,(H,26,27)(H,28,30).
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate has a molecular weight of 435.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate is sourced from PubChem (CID 20739798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).