5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid

C18H18BrNO6 — CID 171857060

IUPAC5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
SMILESO=C(NCC(O)C(O)c1ccc(Br)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H18BrNO6/c19-12-6-7-13(14(8-12)17(23)24)16(22)15(21)9-20-18(25)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10H2,(H,20,25)(H,23,24)
InChIKeyHLCRTLPYAWRZER-UHFFFAOYSA-N
MW424.25 g/mol
LogP2.47
Rot. Bonds7

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

5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid (PubChem CID 171857060) has the molecular formula C18H18BrNO6 and a molecular weight of 424.25 g/mol. Its IUPAC name is 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
PubChem CID171857060
Molecular FormulaC18H18BrNO6
Molecular Weight424.25 g/mol
Exact Mass423.03
IUPAC Name5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
SMILESO=C(NCC(O)C(O)c1ccc(Br)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H18BrNO6/c19-12-6-7-13(14(8-12)17(23)24)16(22)15(21)9-20-18(25)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10H2,(H,20,25)(H,23,24)
InChIKeyHLCRTLPYAWRZER-UHFFFAOYSA-N
XLogP2.47
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171857015
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
The IUPAC name of 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid (CID 171857060) is 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid is O=C(NCC(O)C(O)c1ccc(Br)cc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
The InChIKey is HLCRTLPYAWRZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO6/c19-12-6-7-13(14(8-12)17(23)24)16(22)15(21)9-20-18(25)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10H2,(H,20,25)(H,23,24).
What are the key properties of 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid has a molecular weight of 424.25 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid is sourced from PubChem (CID 171857060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).