5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid

C18H19NO8 — CID 171856457

IUPAC5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
SMILESO=C(NCC(O)C(O)c1cc(C(=O)O)c(O)cc1O)OCc1ccccc1
InChIInChI=1S/C18H19NO8/c20-13-7-14(21)12(17(24)25)6-11(13)16(23)15(22)8-19-18(26)27-9-10-4-2-1-3-5-10/h1-7,15-16,20-23H,8-9H2,(H,19,26)(H,24,25)
InChIKeyJHDIJNMWTNKNPB-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.12
Rot. Bonds7

About 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid

5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid (PubChem CID 171856457) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
PubChem CID171856457
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
SMILESO=C(NCC(O)C(O)c1cc(C(=O)O)c(O)cc1O)OCc1ccccc1
InChIInChI=1S/C18H19NO8/c20-13-7-14(21)12(17(24)25)6-11(13)16(23)15(22)8-19-18(26)27-9-10-4-2-1-3-5-10/h1-7,15-16,20-23H,8-9H2,(H,19,26)(H,24,25)
InChIKeyJHDIJNMWTNKNPB-UHFFFAOYSA-N
XLogP1.12
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.35
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid
CID 170834708
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
CID 171856946
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
benzyl N-[3-(1-benzofuran-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171856074
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid (CID 171856457) is 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid is O=C(NCC(O)C(O)c1cc(C(=O)O)c(O)cc1O)OCc1ccccc1.
What is the InChIKey of 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid?
The InChIKey is JHDIJNMWTNKNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8/c20-13-7-14(21)12(17(24)25)6-11(13)16(23)15(22)8-19-18(26)27-9-10-4-2-1-3-5-10/h1-7,15-16,20-23H,8-9H2,(H,19,26)(H,24,25).
What are the key properties of 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid?
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid has a molecular weight of 377.35 g/mol, XLogP of 1.12, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 171856457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).