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

C15H20ClNO6 — CID 170832394

IUPAC4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H20ClNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)10-6-8(16)4-5-9(10)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyBKSNWRXDAIXZAE-UHFFFAOYSA-N
MW345.78 g/mol
LogP1.96
Rot. Bonds5

About 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid

4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid (PubChem CID 170832394) has the molecular formula C15H20ClNO6 and a molecular weight of 345.78 g/mol. Its IUPAC name is 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
PubChem CID170832394
Molecular FormulaC15H20ClNO6
Molecular Weight345.78 g/mol
Exact Mass345.10
IUPAC Name4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H20ClNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)10-6-8(16)4-5-9(10)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyBKSNWRXDAIXZAE-UHFFFAOYSA-N
XLogP1.96
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832220
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The IUPAC name of 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid (CID 170832394) is 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The InChIKey is BKSNWRXDAIXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)10-6-8(16)4-5-9(10)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid has a molecular weight of 345.78 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid is sourced from PubChem (CID 170832394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).