2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid

C19H20ClNO6 — CID 171856466

IUPAC2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO6/c20-14-6-7-15(13(8-14)9-17(23)24)18(25)16(22)10-21-19(26)27-11-12-4-2-1-3-5-12/h1-8,16,18,22,25H,9-11H2,(H,21,26)(H,23,24)
InChIKeyKNJRAVFXKRIOJG-UHFFFAOYSA-N
MW393.82 g/mol
LogP2.29
Rot. Bonds8

About 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid

2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid (PubChem CID 171856466) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
PubChem CID171856466
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO6/c20-14-6-7-15(13(8-14)9-17(23)24)18(25)16(22)10-21-19(26)27-11-12-4-2-1-3-5-12/h1-8,16,18,22,25H,9-11H2,(H,21,26)(H,23,24)
InChIKeyKNJRAVFXKRIOJG-UHFFFAOYSA-N
XLogP2.29
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid
CID 171858485
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
benzyl N-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856446
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid (CID 171856466) is 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid is O=C(O)Cc1cc(Cl)ccc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid?
The InChIKey is KNJRAVFXKRIOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6/c20-14-6-7-15(13(8-14)9-17(23)24)18(25)16(22)10-21-19(26)27-11-12-4-2-1-3-5-12/h1-8,16,18,22,25H,9-11H2,(H,21,26)(H,23,24).
What are the key properties of 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid?
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid has a molecular weight of 393.82 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid is sourced from PubChem (CID 171856466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).