2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid

C15H20BrNO6 — CID 170833249

IUPAC2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H20BrNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)8-4-5-10(16)9(6-8)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyVMPNFKDODLQRQS-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.07
Rot. Bonds5

About 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid

2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid (PubChem CID 170833249) has the molecular formula C15H20BrNO6 and a molecular weight of 390.23 g/mol. Its IUPAC name is 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
PubChem CID170833249
Molecular FormulaC15H20BrNO6
Molecular Weight390.23 g/mol
Exact Mass389.05
IUPAC Name2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H20BrNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)8-4-5-10(16)9(6-8)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyVMPNFKDODLQRQS-UHFFFAOYSA-N
XLogP2.07
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
CID 170832942
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The IUPAC name of 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid (CID 170833249) is 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The InChIKey is VMPNFKDODLQRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)8-4-5-10(16)9(6-8)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid has a molecular weight of 390.23 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid is sourced from PubChem (CID 170833249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).