3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid

C16H20ClNO5 — CID 175391540

IUPAC3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-9(18-15(22)23-16(2,3)4)13(19)8-11-10(14(20)21)6-5-7-12(11)17/h5-7,9H,8H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyDJKCHMHQMVCFJT-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.06
Rot. Bonds5

About 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid

3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid (PubChem CID 175391540) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid
PubChem CID175391540
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-9(18-15(22)23-16(2,3)4)13(19)8-11-10(14(20)21)6-5-7-12(11)17/h5-7,9H,8H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyDJKCHMHQMVCFJT-UHFFFAOYSA-N
XLogP3.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
CID 18646922
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
tert-butyl N-[1-[(2,3-dichlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 55561197
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate
CID 71273922
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate
CID 90291004
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid?
The IUPAC name of 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid (CID 175391540) is 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid is CC(NC(=O)OC(C)(C)C)C(=O)Cc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid?
The InChIKey is DJKCHMHQMVCFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-9(18-15(22)23-16(2,3)4)13(19)8-11-10(14(20)21)6-5-7-12(11)17/h5-7,9H,8H2,1-4H3,(H,18,22)(H,20,21).
What are the key properties of 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid?
3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid has a molecular weight of 341.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid is sourced from PubChem (CID 175391540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).