2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid

C17H23N3O4 — CID 57266556

IUPAC2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)19-8-12(21)10-24-13-6-4-11(5-7-13)15-18-9-14(20-15)16(22)23/h4-7,9,12,19,21H,8,10H2,1-3H3,(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyRMLIGSCIDXGJAG-LBPRGKRZSA-N
MW333.39 g/mol
LogP1.90
Rot. Bonds7

About 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid

2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid (PubChem CID 57266556) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid
PubChem CID57266556
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)19-8-12(21)10-24-13-6-4-11(5-7-13)15-18-9-14(20-15)16(22)23/h4-7,9,12,19,21H,8,10H2,1-3H3,(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyRMLIGSCIDXGJAG-LBPRGKRZSA-N
XLogP1.90
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid (CID 57266556) is 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid is CC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(C(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is RMLIGSCIDXGJAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)19-8-12(21)10-24-13-6-4-11(5-7-13)15-18-9-14(20-15)16(22)23/h4-7,9,12,19,21H,8,10H2,1-3H3,(H,18,20)(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid?
2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 57266556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).